methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate

C17H23NO3S — CID 78850275

IUPACmethyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2csc3c2CCC(C)C3)CCCC1
InChIInChI=1S/C17H23NO3S/c1-11-5-6-12-13(10-22-14(12)9-11)15(19)18-17(16(20)21-2)7-3-4-8-17/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyKEWZUPKKXCNCCQ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.09
Rot. Bonds3

About methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate

methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate (PubChem CID 78850275) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate
PubChem CID78850275
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2csc3c2CCC(C)C3)CCCC1
InChIInChI=1S/C17H23NO3S/c1-11-5-6-12-13(10-22-14(12)9-11)15(19)18-17(16(20)21-2)7-3-4-8-17/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyKEWZUPKKXCNCCQ-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(aminomethyl)cyclopentyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 119567655
N-(3,3-dimethylcyclopentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 114550378
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 120889336
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
N-methoxy-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55027960
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17373397
N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17484645
methyl 2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146403

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate (CID 78850275) is methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)c2csc3c2CCC(C)C3)CCCC1.
What is the InChIKey of methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate?
The InChIKey is KEWZUPKKXCNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11-5-6-12-13(10-22-14(12)9-11)15(19)18-17(16(20)21-2)7-3-4-8-17/h10-11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate?
methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 78850275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).