N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide

C23H24Cl2N4O2S — CID 29055576

IUPACN-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3ccn(CC)n3)c2C(=O)Nc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C23H24Cl2N4O2S/c1-3-13-5-7-15-19(11-13)32-23(27-21(30)18-9-10-29(4-2)28-18)20(15)22(31)26-17-8-6-14(24)12-16(17)25/h6,8-10,12-13H,3-5,7,11H2,1-2H3,(H,26,31)(H,27,30)/t13-/m0/s1
InChIKeyRUEVUOOXUCXECY-ZDUSSCGKSA-N
MW491.44 g/mol
LogP6.29
Rot. Bonds6

About N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide

N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 29055576) has the molecular formula C23H24Cl2N4O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide
PubChem CID29055576
Molecular FormulaC23H24Cl2N4O2S
Molecular Weight491.44 g/mol
Exact Mass490.10
IUPAC NameN-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)c3ccn(CC)n3)c2C(=O)Nc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C23H24Cl2N4O2S/c1-3-13-5-7-15-19(11-13)32-23(27-21(30)18-9-10-29(4-2)28-18)20(15)22(31)26-17-8-6-14(24)12-16(17)25/h6,8-10,12-13H,3-5,7,11H2,1-2H3,(H,26,31)(H,27,30)/t13-/m0/s1
InChIKeyRUEVUOOXUCXECY-ZDUSSCGKSA-N
XLogP6.29
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6S)-3-[(2,5-dichlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide
CID 28742003
N-(2,5-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 841339
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide
CID 17373012
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
CID 2259532
ethyl 2-[(3-chlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5069124
N-(5-chloro-2-methylphenyl)-1-ethylpyrazole-3-carboxamide
CID 19262159
2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4090676
2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862635
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 841817
methyl (6S)-2-[[2-(4-chlorophenyl)-6-methylquinoline-4-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29050300

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide (CID 29055576) is N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide is CC[C@H]1CCc2c(sc(NC(=O)c3ccn(CC)n3)c2C(=O)Nc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is RUEVUOOXUCXECY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2S/c1-3-13-5-7-15-19(11-13)32-23(27-21(30)18-9-10-29(4-2)28-18)20(15)22(31)26-17-8-6-14(24)12-16(17)25/h6,8-10,12-13H,3-5,7,11H2,1-2H3,(H,26,31)(H,27,30)/t13-/m0/s1.
What are the key properties of N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-[(2,4-dichlorophenyl)carbamoyl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 29055576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).