methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H19ClN2O3S — CID 4302373

IUPACmethyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC(C)C2
InChIInChI=1S/C18H19ClN2O3S/c1-10-6-7-13-14(8-10)25-16(15(13)17(22)24-2)21-18(23)20-12-5-3-4-11(19)9-12/h3-5,9-10H,6-8H2,1-2H3,(H2,20,21,23)
InChIKeyYQQHBVUMBWUWOB-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.96
Rot. Bonds3

About methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4302373) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4302373
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Namemethyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC(C)C2
InChIInChI=1S/C18H19ClN2O3S/c1-10-6-7-13-14(8-10)25-16(15(13)17(22)24-2)21-18(23)20-12-5-3-4-11(19)9-12/h3-5,9-10H,6-8H2,1-2H3,(H2,20,21,23)
InChIKeyYQQHBVUMBWUWOB-UHFFFAOYSA-N
XLogP4.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217
methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40543383
propyl 2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4604000
ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110191005
(6R)-2-[(3-chlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1358661
methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7698358
methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687669
methyl (6S)-2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2503552
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4302373) is methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YQQHBVUMBWUWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-10-6-7-13-14(8-10)25-16(15(13)17(22)24-2)21-18(23)20-12-5-3-4-11(19)9-12/h3-5,9-10H,6-8H2,1-2H3,(H2,20,21,23).
What are the key properties of methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 378.88 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4302373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).