6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C27H36N4O4S2 — CID 98142133

IUPAC6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)cc3)c2C(N)=O)C1
InChIInChI=1S/C27H36N4O4S2/c1-5-30-11-10-20-21(14-30)36-25(22(20)23(28)32)29-24(33)17-6-8-19(9-7-17)37(34,35)31-16-27(4)13-18(31)12-26(2,3)15-27/h6-9,18H,5,10-16H2,1-4H3,(H2,28,32)(H,29,33)/t18-,27+/m0/s1
InChIKeyNAEZDPRQYDEVHV-XRHLQHRESA-N
MW544.74 g/mol
LogP4.07
Rot. Bonds6

About 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 98142133) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID98142133
Molecular FormulaC27H36N4O4S2
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC Name6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)cc3)c2C(N)=O)C1
InChIInChI=1S/C27H36N4O4S2/c1-5-30-11-10-20-21(14-30)36-25(22(20)23(28)32)29-24(33)17-6-8-19(9-7-17)37(34,35)31-16-27(4)13-18(31)12-26(2,3)15-27/h6-9,18H,5,10-16H2,1-4H3,(H2,28,32)(H,29,33)/t18-,27+/m0/s1
InChIKeyNAEZDPRQYDEVHV-XRHLQHRESA-N
XLogP4.07
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide with MolForge

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Related Compounds

N,N-dimethyl-6-propyl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951443
N,N-diethyl-6-propyl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951470
N-(methylcarbamoyl)-6-propan-2-yl-2-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5187342
2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16806226
2-[(4-ethoxybenzoyl)amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4161508
2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3285958
2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3516740
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5219639
ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989697
ethyl N-[6-ethyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 3256145
6-ethyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798261
ethyl 1-[4-[[6-ethyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 23851976

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 98142133) is 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@]5(C)C[C@@H]4CC(C)(C)C5)cc3)c2C(N)=O)C1.
What is the InChIKey of 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is NAEZDPRQYDEVHV-XRHLQHRESA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-5-30-11-10-20-21(14-30)36-25(22(20)23(28)32)29-24(33)17-6-8-19(9-7-17)37(34,35)31-16-27(4)13-18(31)12-26(2,3)15-27/h6-9,18H,5,10-16H2,1-4H3,(H2,28,32)(H,29,33)/t18-,27+/m0/s1.
What are the key properties of 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[[4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 98142133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).