1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C13H17ClN2O2S — CID 111630565

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2O2S/c1-8(11-4-5-12(14)19-11)15-13(18)16-10-3-2-9(6-10)7-17/h2-5,8-10,17H,6-7H2,1H3,(H2,15,16,18)/t8?,9-,10+/m0/s1
InChIKeyBZMPARIQFIJBIR-CBMCFHRWSA-N
MW300.81 g/mol
LogP2.70
Rot. Bonds4

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111630565) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111630565
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2O2S/c1-8(11-4-5-12(14)19-11)15-13(18)16-10-3-2-9(6-10)7-17/h2-5,8-10,17H,6-7H2,1H3,(H2,15,16,18)/t8?,9-,10+/m0/s1
InChIKeyBZMPARIQFIJBIR-CBMCFHRWSA-N
XLogP2.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1-pyridin-4-ylethyl)urea
CID 111630344
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(2-methylphenyl)ethyl]urea
CID 111630257
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-cyclobutylurea
CID 115617781
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-(4-phenylphenyl)ethyl]urea
CID 111630345
1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631154
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75390022
2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]cyclopropane-1-carboxamide
CID 114998144
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1-thiophen-2-ylpropan-2-yl]urea
CID 124508146
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
1-[(4-chlorophenyl)-cyclobutylmethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71980792
2-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 107903709

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111630565) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CC(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(Cl)s1.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is BZMPARIQFIJBIR-CBMCFHRWSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-8(11-4-5-12(14)19-11)15-13(18)16-10-3-2-9(6-10)7-17/h2-5,8-10,17H,6-7H2,1H3,(H2,15,16,18)/t8?,9-,10+/m0/s1.
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 300.81 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111630565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).