2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C21H27N3O2S2 — CID 7545376

IUPAC2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCc1ccc(SCCC(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc1
InChIInChI=1S/C21H27N3O2S2/c1-13(2)24-10-8-16-17(12-24)28-21(19(16)20(22)26)23-18(25)9-11-27-15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3,(H2,22,26)(H,23,25)
InChIKeyNDNWWOPYLYGEFH-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.04
Rot. Bonds7

About 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 7545376) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID7545376
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCc1ccc(SCCC(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc1
InChIInChI=1S/C21H27N3O2S2/c1-13(2)24-10-8-16-17(12-24)28-21(19(16)20(22)26)23-18(25)9-11-27-15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3,(H2,22,26)(H,23,25)
InChIKeyNDNWWOPYLYGEFH-UHFFFAOYSA-N
XLogP4.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833075
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086852
2-[(4-ethylsulfanylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 44987638
2-(propanoylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4154428
ethyl 3-carbamoyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16833059
N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylsulfanylpropanamide
CID 4684725
3-O-ethyl 6-O-methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018072
2-[[2-(benzenesulfonyl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 7544525
6-benzyl-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833053
2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16833006
2-[(3-ethylsulfanylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 7578887
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 7545376) is 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is Cc1ccc(SCCC(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is NDNWWOPYLYGEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-13(2)24-10-8-16-17(12-24)28-21(19(16)20(22)26)23-18(25)9-11-27-15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3,(H2,22,26)(H,23,25).
What are the key properties of 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 7545376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).