tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide

C54H68N8O6S4 — CID 157106942

IUPACtert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
SMILESC=Cc1ccc2sc(-c3c(NC(=O)CCN(C(=O)OC(C)(C)C)C(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.C=Cc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIInChI=1S/C32H42N4O5S2.C22H26N4OS2/c1-10-20-11-12-23-22(17-20)33-27(42-23)26-21-13-15-35(29(38)40-31(4,5)6)18-24(21)43-28(26)34-25(37)14-16-36(19(2)3)30(39)41-32(7,8)9;1-4-14-5-6-17-16(11-14)25-21(28-17)20-15-7-9-23-12-18(15)29-22(20)26-19(27)8-10-24-13(2)3/h10-12,17,19H,1,13-16,18H2,2-9H3,(H,34,37);4-6,11,13,23-24H,1,7-10,12H2,2-3H3,(H,26,27)
InChIKeyAGKFRGLAWFZGSV-UHFFFAOYSA-N
MW1053.46 g/mol
LogP12.58
Rot. Bonds14

About tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide

tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide (PubChem CID 157106942) has the molecular formula C54H68N8O6S4 and a molecular weight of 1053.46 g/mol. Its IUPAC name is tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Nametert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
PubChem CID157106942
Molecular FormulaC54H68N8O6S4
Molecular Weight1053.46 g/mol
Exact Mass1052.41
IUPAC Nametert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
SMILESC=Cc1ccc2sc(-c3c(NC(=O)CCN(C(=O)OC(C)(C)C)C(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.C=Cc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIInChI=1S/C32H42N4O5S2.C22H26N4OS2/c1-10-20-11-12-23-22(17-20)33-27(42-23)26-21-13-15-35(29(38)40-31(4,5)6)18-24(21)43-28(26)34-25(37)14-16-36(19(2)3)30(39)41-32(7,8)9;1-4-14-5-6-17-16(11-14)25-21(28-17)20-15-7-9-23-12-18(15)29-22(20)26-19(27)8-10-24-13(2)3/h10-12,17,19H,1,13-16,18H2,2-9H3,(H,34,37);4-6,11,13,23-24H,1,7-10,12H2,2-3H3,(H,26,27)
InChIKeyAGKFRGLAWFZGSV-UHFFFAOYSA-N
XLogP12.58
TPSA167.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.46
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(butan-2-ylamino)propanamide
CID 124111658
3-[[(2S)-butan-2-yl]amino]-N-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124111834
3-[[(2R)-butan-2-yl]amino]-N-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124111893
3-(2-methoxyethylamino)-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 124112034
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(ethylamino)propanamide
CID 124117831
3-[[(2S)-butan-2-yl]amino]-N-[6-ethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
CID 124117862
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2R)-butan-2-yl]amino]propanamide
CID 124117880
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[[(2S)-butan-2-yl]amino]propanamide
CID 124117882
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[butan-2-yl(methyl)amino]propanamide
CID 124117885
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(methylamino)propanamide
CID 124117940
3-[[(2S)-butan-2-yl]amino]-N-[6-propan-2-yl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
CID 124117962
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(cyclopentylamino)propanamide
CID 124118015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide (CID 157106942) is tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide is C=Cc1ccc2sc(-c3c(NC(=O)CCN(C(=O)OC(C)(C)C)C(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.C=Cc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1.
What is the InChIKey of tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
The InChIKey is AGKFRGLAWFZGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5S2.C22H26N4OS2/c1-10-20-11-12-23-22(17-20)33-27(42-23)26-21-13-15-35(29(38)40-31(4,5)6)18-24(21)43-28(26)34-25(37)14-16-36(19(2)3)30(39)41-32(7,8)9;1-4-14-5-6-17-16(11-14)25-21(28-17)20-15-7-9-23-12-18(15)29-22(20)26-19(27)8-10-24-13(2)3/h10-12,17,19H,1,13-16,18H2,2-9H3,(H,34,37);4-6,11,13,23-24H,1,7-10,12H2,2-3H3,(H,26,27).
What are the key properties of tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide?
tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide has a molecular weight of 1053.46 g/mol, XLogP of 12.58, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(5-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 157106942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).