[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C19H19N3O4S — CID 9385617

IUPAC[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1
InChIInChI=1S/C19H19N3O4S/c1-10-3-4-13-14(7-20)18(27-16(13)5-10)22-17(24)9-26-19(25)15-6-12(8-21-15)11(2)23/h6,8,10,21H,3-5,9H2,1-2H3,(H,22,24)/t10-/m1/s1
InChIKeyKMCUXVPRGSQNPS-SNVBAGLBSA-N
MW385.45 g/mol
LogP3.07
Rot. Bonds5

About [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385617) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385617
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1
InChIInChI=1S/C19H19N3O4S/c1-10-3-4-13-14(7-20)18(27-16(13)5-10)22-17(24)9-26-19(25)15-6-12(8-21-15)11(2)23/h6,8,10,21H,3-5,9H2,1-2H3,(H,22,24)/t10-/m1/s1
InChIKeyKMCUXVPRGSQNPS-SNVBAGLBSA-N
XLogP3.07
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(6S)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385745
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2480138
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5166367
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837861
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534975
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
CID 40652974
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783742
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512101
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4540143
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2495934
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507527

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385617) is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1.
What is the InChIKey of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is KMCUXVPRGSQNPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-10-3-4-13-14(7-20)18(27-16(13)5-10)22-17(24)9-26-19(25)15-6-12(8-21-15)11(2)23/h6,8,10,21H,3-5,9H2,1-2H3,(H,22,24)/t10-/m1/s1.
What are the key properties of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).