methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate

C16H23N3O4S2 — CID 69448068

IUPACmethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C16H23N3O4S2/c1-23-15(21)10(7-8-24-2)18-16(22)19-14-12(13(17)20)9-5-3-4-6-11(9)25-14/h10H,3-8H2,1-2H3,(H2,17,20)(H2,18,19,22)
InChIKeyKGNISCPDQSIORV-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.14
Rot. Bonds7

About methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate

methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 69448068) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID69448068
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C16H23N3O4S2/c1-23-15(21)10(7-8-24-2)18-16(22)19-14-12(13(17)20)9-5-3-4-6-11(9)25-14/h10H,3-8H2,1-2H3,(H2,17,20)(H2,18,19,22)
InChIKeyKGNISCPDQSIORV-UHFFFAOYSA-N
XLogP2.14
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4684992
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate (CID 69448068) is methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is KGNISCPDQSIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-23-15(21)10(7-8-24-2)18-16(22)19-14-12(13(17)20)9-5-3-4-6-11(9)25-14/h10H,3-8H2,1-2H3,(H2,17,20)(H2,18,19,22).
What are the key properties of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 385.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 69448068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).