tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane

C39H54N6O6S2 — CID 145202242

IUPACtert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCc2c(sc(NC=O)c2-c2nc3cc(C(=O)Nc4cccnc4)ccc3s2)C1.CCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H25N5O4S2.C11H23NO2.C2H6/c1-26(2,3)35-25(34)31-10-8-17-20(13-31)37-23(28-14-32)21(17)24-30-18-11-15(6-7-19(18)36-24)22(33)29-16-5-4-9-27-12-16;1-7-8-12(9(2)3)10(13)14-11(4,5)6;1-2/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,28,32)(H,29,33);9H,7-8H2,1-6H3;1-2H3
InChIKeyFEQWUJBYNNNPKF-UHFFFAOYSA-N
MW767.03 g/mol
LogP9.60
Rot. Bonds8

About tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane

tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane (PubChem CID 145202242) has the molecular formula C39H54N6O6S2 and a molecular weight of 767.03 g/mol. Its IUPAC name is tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane
PubChem CID145202242
Molecular FormulaC39H54N6O6S2
Molecular Weight767.03 g/mol
Exact Mass766.35
IUPAC Nametert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCc2c(sc(NC=O)c2-c2nc3cc(C(=O)Nc4cccnc4)ccc3s2)C1.CCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H25N5O4S2.C11H23NO2.C2H6/c1-26(2,3)35-25(34)31-10-8-17-20(13-31)37-23(28-14-32)21(17)24-30-18-11-15(6-7-19(18)36-24)22(33)29-16-5-4-9-27-12-16;1-7-8-12(9(2)3)10(13)14-11(4,5)6;1-2/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,28,32)(H,29,33);9H,7-8H2,1-6H3;1-2H3
InChIKeyFEQWUJBYNNNPKF-UHFFFAOYSA-N
XLogP9.60
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.03
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane with MolForge

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Related Compounds

3-(5-bromo-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-carboxylic acid
CID 134587492
tert-butyl 2-[3-(propan-2-ylamino)propanoylamino]-3-[4-(pyridin-3-ylcarbamoyl)-1,3-thiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 137479845
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993852
ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dimethylamino)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4078488
(2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 159243306
tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
CID 162226762
tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine
CID 161194068
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3643034
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3,4-diethoxybenzamide
CID 43950776
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43981161
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993839
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane?
The IUPAC name of tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane (CID 145202242) is tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane.
What is the SMILES notation for tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane?
The canonical SMILES for tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane is CC.CC(C)(C)OC(=O)N1CCc2c(sc(NC=O)c2-c2nc3cc(C(=O)Nc4cccnc4)ccc3s2)C1.CCCN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane?
The InChIKey is FEQWUJBYNNNPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S2.C11H23NO2.C2H6/c1-26(2,3)35-25(34)31-10-8-17-20(13-31)37-23(28-14-32)21(17)24-30-18-11-15(6-7-19(18)36-24)22(33)29-16-5-4-9-27-12-16;1-7-8-12(9(2)3)10(13)14-11(4,5)6;1-2/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,28,32)(H,29,33);9H,7-8H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane?
tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane has a molecular weight of 767.03 g/mol, XLogP of 9.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane is sourced from PubChem (CID 145202242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).