[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C24H29N3O5S — CID 16564610

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1
InChIInChI=1S/C24H29N3O5S/c1-13(2)20(27-22(30)15-8-6-7-14(3)11-15)24(31)32-12-18(28)26-23-19(21(25)29)16-9-4-5-10-17(16)33-23/h6-8,11,13,20H,4-5,9-10,12H2,1-3H3,(H2,25,29)(H,26,28)(H,27,30)/t20-/m0/s1
InChIKeyYLFSQOLRJBPDGH-FQEVSTJZSA-N
MW471.58 g/mol
LogP2.97
Rot. Bonds8

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 16564610) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID16564610
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1
InChIInChI=1S/C24H29N3O5S/c1-13(2)20(27-22(30)15-8-6-7-14(3)11-15)24(31)32-12-18(28)26-23-19(21(25)29)16-9-4-5-10-17(16)33-23/h6-8,11,13,20H,4-5,9-10,12H2,1-3H3,(H2,25,29)(H,26,28)(H,27,30)/t20-/m0/s1
InChIKeyYLFSQOLRJBPDGH-FQEVSTJZSA-N
XLogP2.97
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
2-[[2-[[4-ethyl-5-[2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3389883
ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881922
2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4201814
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789956
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2424989
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 3540247
2-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2480484
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806408
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8958555

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 16564610) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C(C)C)c1.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is YLFSQOLRJBPDGH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-13(2)20(27-22(30)15-8-6-7-14(3)11-15)24(31)32-12-18(28)26-23-19(21(25)29)16-9-4-5-10-17(16)33-23/h6-8,11,13,20H,4-5,9-10,12H2,1-3H3,(H2,25,29)(H,26,28)(H,27,30)/t20-/m0/s1.
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 471.58 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 16564610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).