methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate

C13H16ClNO3S — CID 143419901

IUPACmethyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNO3S/c1-18-13(17)9-3-2-8(6-9)7-15-12(16)10-4-5-11(14)19-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyIRCSLRUMIBEVJH-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.72
Rot. Bonds4

About methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate

methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate (PubChem CID 143419901) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate
PubChem CID143419901
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Namemethyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNO3S/c1-18-13(17)9-3-2-8(6-9)7-15-12(16)10-4-5-11(14)19-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyIRCSLRUMIBEVJH-UHFFFAOYSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(3-chlorocyclopentyl)methyl]thiophene-2-carboxamide
CID 106126347
3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-4-hydroxycyclopentane-1-carboxylic acid
CID 141171022
5-chloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 114306808
methyl 2-(5-chlorothiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 10060402
5-(3-hydroxyprop-1-ynyl)-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 63244465
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
N-[(3-bromocyclopentyl)methyl]-5-ethylthiophene-2-carboxamide
CID 106128603
5-chloro-N-[2-(oxolan-3-yl)ethyl]thiophene-2-carboxamide
CID 91776294
5-chloro-N-prop-2-ynylthiophene-2-carboxamide;propane
CID 143722959
5-bromo-N-(cyclobutylmethyl)thiophene-2-carboxamide
CID 33372780
5-chloro-N-[[3-[4-(methoxyamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142207900
N-(2-amino-2-methylpropyl)-5-chlorothiophene-2-carboxamide
CID 81483239

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate (CID 143419901) is methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate?
The InChIKey is IRCSLRUMIBEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-18-13(17)9-3-2-8(6-9)7-15-12(16)10-4-5-11(14)19-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate?
methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate has a molecular weight of 301.80 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 143419901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).