2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C30H36N4O4S2 — CID 43951373

IUPAC2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)N(CC)CC)C1
InChIInChI=1S/C30H36N4O4S2/c1-4-32-17-16-25-26(20-32)39-29(27(25)30(36)33(5-2)6-3)31-28(35)22-11-13-24(14-12-22)40(37,38)34-18-15-21-9-7-8-10-23(21)19-34/h7-14H,4-6,15-20H2,1-3H3,(H,31,35)
InChIKeyYDFPPFRQPKQYPX-UHFFFAOYSA-N
MW580.78 g/mol
LogP4.61
Rot. Bonds8

About 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951373) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID43951373
Molecular FormulaC30H36N4O4S2
Molecular Weight580.78 g/mol
Exact Mass580.22
IUPAC Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)N(CC)CC)C1
InChIInChI=1S/C30H36N4O4S2/c1-4-32-17-16-25-26(20-32)39-29(27(25)30(36)33(5-2)6-3)31-28(35)22-11-13-24(14-12-22)40(37,38)34-18-15-21-9-7-8-10-23(21)19-34/h7-14H,4-6,15-20H2,1-3H3,(H,31,35)
InChIKeyYDFPPFRQPKQYPX-UHFFFAOYSA-N
XLogP4.61
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.78
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-diethyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951562
N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3319737
6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951631
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951660
ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 43951370
N-carbamoyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4688109
N,N-diethyl-6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951267
6-ethyl-N,N-dimethyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951335
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23991412
2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-ethyl-N,N-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951377
diethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4049407
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N,N-diethyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951564

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951373) is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C(=O)N(CC)CC)C1.
What is the InChIKey of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is YDFPPFRQPKQYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-4-32-17-16-25-26(20-32)39-29(27(25)30(36)33(5-2)6-3)31-28(35)22-11-13-24(14-12-22)40(37,38)34-18-15-21-9-7-8-10-23(21)19-34/h7-14H,4-6,15-20H2,1-3H3,(H,31,35).
What are the key properties of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N,6-triethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).