[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate

C26H29N5O4S — CID 66943114

IUPAC[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NC(C)c2cn[nH]c2)C3)c1
InChIInChI=1S/C26H29N5O4S/c1-15(17-5-4-6-19(10-17)34-3)9-24(32)31-25-22(12-27)21-8-7-20(11-23(21)36-25)35-26(33)30-16(2)18-13-28-29-14-18/h4-6,10,13-16,20H,7-9,11H2,1-3H3,(H,28,29)(H,30,33)(H,31,32)
InChIKeyFLMSRDBRQNIVQB-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.83
Rot. Bonds8

About [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate

[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate (PubChem CID 66943114) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate
PubChem CID66943114
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NC(C)c2cn[nH]c2)C3)c1
InChIInChI=1S/C26H29N5O4S/c1-15(17-5-4-6-19(10-17)34-3)9-24(32)31-25-22(12-27)21-8-7-20(11-23(21)36-25)35-26(33)30-16(2)18-13-28-29-14-18/h4-6,10,13-16,20H,7-9,11H2,1-3H3,(H,28,29)(H,30,33)(H,31,32)
InChIKeyFLMSRDBRQNIVQB-UHFFFAOYSA-N
XLogP4.83
TPSA129.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 66944219
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 66942032
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 58152207
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
CID 66942393
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
CID 66942283
1-(1H-imidazol-2-yl)ethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68610433
[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate
CID 89294730
pyridin-2-ylmethyl 3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11858120
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
CID 68636426
N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide
CID 59389983
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
CID 23889098
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate?
The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate (CID 66943114) is [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate.
What is the SMILES notation for [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate?
The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate is COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NC(C)c2cn[nH]c2)C3)c1.
What is the InChIKey of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate?
The InChIKey is FLMSRDBRQNIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-15(17-5-4-6-19(10-17)34-3)9-24(32)31-25-22(12-27)21-8-7-20(11-23(21)36-25)35-26(33)30-16(2)18-13-28-29-14-18/h4-6,10,13-16,20H,7-9,11H2,1-3H3,(H,28,29)(H,30,33)(H,31,32).
What are the key properties of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate?
[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate has a molecular weight of 507.62 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 66943114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).