methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate

C20H20N2O3S — CID 58306773

IUPACmethyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate
SMILESCNc1c(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)sc2ccccc12
InChIInChI=1S/C20H20N2O3S/c1-12(13-8-10-14(11-9-13)20(24)25-3)22-19(23)18-17(21-2)15-6-4-5-7-16(15)26-18/h4-12,21H,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyZIWKILQRCYAMGA-LBPRGKRZSA-N
MW368.46 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate (PubChem CID 58306773) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate
PubChem CID58306773
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate
SMILESCNc1c(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)sc2ccccc12
InChIInChI=1S/C20H20N2O3S/c1-12(13-8-10-14(11-9-13)20(24)25-3)22-19(23)18-17(21-2)15-6-4-5-7-16(15)26-18/h4-12,21H,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyZIWKILQRCYAMGA-LBPRGKRZSA-N
XLogP4.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 4-[(1S)-1-[[3-(methylamino)thiophene-2-carbonyl]amino]ethyl]benzoate
CID 58125365
3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 54035615
N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 24503597
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55748601
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
5-fluoro-3-methoxy-N-[(1R)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 95058267
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3388604
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate (CID 58306773) is methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate is CNc1c(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)sc2ccccc12.
What is the InChIKey of methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is ZIWKILQRCYAMGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12(13-8-10-14(11-9-13)20(24)25-3)22-19(23)18-17(21-2)15-6-4-5-7-16(15)26-18/h4-12,21H,1-3H3,(H,22,23)/t12-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 368.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 58306773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).