3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride

C49H65ClN8O4S4 — CID 157229836

IUPAC3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride
SMILESCC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2.Cl
InChIInChI=1S/C27H36N4O3S2.C22H28N4OS2.ClH/c1-7-17(3)28-12-10-22(32)30-25-23(24-29-19-14-16(2)8-9-20(19)35-24)18-11-13-31(15-21(18)36-25)26(33)34-27(4,5)6;1-4-14(3)24-10-8-19(27)26-22-20(15-7-9-23-12-18(15)29-22)21-25-16-11-13(2)5-6-17(16)28-21;/h8-9,14,17,28H,7,10-13,15H2,1-6H3,(H,30,32);5-6,11,14,23-24H,4,7-10,12H2,1-3H3,(H,26,27);1H/t17-;14-;/m00./s1
InChIKeySDCOOPCULAIUCK-MCXHNFCDSA-N
MW993.83 g/mol
LogP11.46
Rot. Bonds14

About 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride

3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride (PubChem CID 157229836) has the molecular formula C49H65ClN8O4S4 and a molecular weight of 993.83 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride
PubChem CID157229836
Molecular FormulaC49H65ClN8O4S4
Molecular Weight993.83 g/mol
Exact Mass992.37
IUPAC Name3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride
SMILESCC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2.Cl
InChIInChI=1S/C27H36N4O3S2.C22H28N4OS2.ClH/c1-7-17(3)28-12-10-22(32)30-25-23(24-29-19-14-16(2)8-9-20(19)35-24)18-11-13-31(15-21(18)36-25)26(33)34-27(4,5)6;1-4-14(3)24-10-8-19(27)26-22-20(15-7-9-23-12-18(15)29-22)21-25-16-11-13(2)5-6-17(16)28-21;/h8-9,14,17,28H,7,10-13,15H2,1-6H3,(H,30,32);5-6,11,14,23-24H,4,7-10,12H2,1-3H3,(H,26,27);1H/t17-;14-;/m00./s1
InChIKeySDCOOPCULAIUCK-MCXHNFCDSA-N
XLogP11.46
TPSA149.61 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.83
LogP ≤ 511.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride?
The IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride (CID 157229836) is 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride.
What is the SMILES notation for 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride?
The canonical SMILES for 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride is CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2.Cl.
What is the InChIKey of 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride?
The InChIKey is SDCOOPCULAIUCK-MCXHNFCDSA-N. The full InChI is InChI=1S/C27H36N4O3S2.C22H28N4OS2.ClH/c1-7-17(3)28-12-10-22(32)30-25-23(24-29-19-14-16(2)8-9-20(19)35-24)18-11-13-31(15-21(18)36-25)26(33)34-27(4,5)6;1-4-14(3)24-10-8-19(27)26-22-20(15-7-9-23-12-18(15)29-22)21-25-16-11-13(2)5-6-17(16)28-21;/h8-9,14,17,28H,7,10-13,15H2,1-6H3,(H,30,32);5-6,11,14,23-24H,4,7-10,12H2,1-3H3,(H,26,27);1H/t17-;14-;/m00./s1.
What are the key properties of 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride?
3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride has a molecular weight of 993.83 g/mol, XLogP of 11.46, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;tert-butyl 2-[3-[[(2S)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;hydrochloride is sourced from PubChem (CID 157229836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).