2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C15H15ClN2O2S — CID 81235906

IUPAC2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCC(NC1CCc2sc(Cl)cc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2S/c1-9(10-3-2-4-11(7-10)18(19)20)17-13-5-6-14-12(13)8-15(16)21-14/h2-4,7-9,13,17H,5-6H2,1H3
InChIKeyRTBBNFICGOYAPM-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.65
Rot. Bonds4

About 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81235906) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81235906
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCC(NC1CCc2sc(Cl)cc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2S/c1-9(10-3-2-4-11(7-10)18(19)20)17-13-5-6-14-12(13)8-15(16)21-14/h2-4,7-9,13,17H,5-6H2,1H3
InChIKeyRTBBNFICGOYAPM-UHFFFAOYSA-N
XLogP4.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251736
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
N-[1-(3-nitrophenyl)ethyl]thian-3-amine
CID 62873648
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclohexan-1-amine
CID 64752209
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
2,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64908882
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272
2-chloro-N-[1-(5-methylfuran-2-yl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252386
2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686741
N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60677171

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81235906) is 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is CC(NC1CCc2sc(Cl)cc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is RTBBNFICGOYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-9(10-3-2-4-11(7-10)18(19)20)17-13-5-6-14-12(13)8-15(16)21-14/h2-4,7-9,13,17H,5-6H2,1H3.
What are the key properties of 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 322.82 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-nitrophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81235906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).