N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide

C25H30N4O3S — CID 17373012

IUPACN-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCCCC2
InChIInChI=1S/C25H30N4O3S/c1-3-29-16-15-19(28-29)23(30)27-25-22(17-11-7-5-6-8-14-21(17)33-25)24(31)26-18-12-9-10-13-20(18)32-4-2/h9-10,12-13,15-16H,3-8,11,14H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyKYJNJCHPFPBHRL-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.53
Rot. Bonds7

About N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide

N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 17373012) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide
PubChem CID17373012
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCCCC2
InChIInChI=1S/C25H30N4O3S/c1-3-29-16-15-19(28-29)23(30)27-25-22(17-11-7-5-6-8-14-21(17)33-25)24(31)26-18-12-9-10-13-20(18)32-4-2/h9-10,12-13,15-16H,3-8,11,14H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyKYJNJCHPFPBHRL-UHFFFAOYSA-N
XLogP5.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-2-(4-chlorophenoxy)propanoyl]amino]-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 40773996
2-[[4-(dimethylamino)phenyl]methylamino]-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3148511
ethyl 2-[[1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19269551
N-(2-ethoxyphenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45493458
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 841817
butan-2-yl 2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19265162
3-[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506606
N-(2-ethoxyphenyl)-2-[[2-(oxolan-2-ylmethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2922810
(6R)-2-[(2-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2267194
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-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide (CID 17373012) is N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCCCC2.
What is the InChIKey of N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is KYJNJCHPFPBHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-3-29-16-15-19(28-29)23(30)27-25-22(17-11-7-5-6-8-14-21(17)33-25)24(31)26-18-12-9-10-13-20(18)32-4-2/h9-10,12-13,15-16H,3-8,11,14H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide?
N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 17373012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).