N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C26H31N5O4S2 — CID 5073730

IUPACN-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)n2nc(C)cc2C)C1
InChIInChI=1S/C26H31N5O4S2/c1-4-29-14-11-21-22(16-29)36-25(23(21)26(33)31-18(3)15-17(2)28-31)27-24(32)19-7-9-20(10-8-19)37(34,35)30-12-5-6-13-30/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,27,32)
InChIKeyHZEUBAHRDYPMKG-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.66
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 5073730) has the molecular formula C26H31N5O4S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID5073730
Molecular FormulaC26H31N5O4S2
Molecular Weight541.70 g/mol
Exact Mass541.18
IUPAC NameN-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)n2nc(C)cc2C)C1
InChIInChI=1S/C26H31N5O4S2/c1-4-29-14-11-21-22(16-29)36-25(23(21)26(33)31-18(3)15-17(2)28-31)27-24(32)19-7-9-20(10-8-19)37(34,35)30-12-5-6-13-30/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,27,32)
InChIKeyHZEUBAHRDYPMKG-UHFFFAOYSA-N
XLogP3.66
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4671237
N-[6-benzyl-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4069249
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-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 4672887
4-(azepan-1-ylsulfonyl)-N-(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 3360574
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
ethyl 3-(3,5-dimethylpyrazole-1-carbonyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3473860
N-methyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4550367
ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-3-(3,5-dimethylpyrazole-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5011142
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4183391
N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4144415
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 5073730) is N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)n2nc(C)cc2C)C1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HZEUBAHRDYPMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S2/c1-4-29-14-11-21-22(16-29)36-25(23(21)26(33)31-18(3)15-17(2)28-31)27-24(32)19-7-9-20(10-8-19)37(34,35)30-12-5-6-13-30/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,27,32).
What are the key properties of N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 541.70 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5073730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).