2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile

C16H12ClN3S — CID 79130074

IUPAC2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2ccc(N)c(Cl)c2)cn2ccccc12
InChIInChI=1S/C16H12ClN3S/c17-14-7-12(4-5-15(14)19)21-10-11-9-20-6-2-1-3-16(20)13(11)8-18/h1-7,9H,10,19H2
InChIKeyAUUYCSYKCCDPKX-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.34
Rot. Bonds3

About 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile

2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 79130074) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID79130074
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2ccc(N)c(Cl)c2)cn2ccccc12
InChIInChI=1S/C16H12ClN3S/c17-14-7-12(4-5-15(14)19)21-10-11-9-20-6-2-1-3-16(20)13(11)8-18/h1-7,9H,10,19H2
InChIKeyAUUYCSYKCCDPKX-UHFFFAOYSA-N
XLogP4.34
TPSA54.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile (CID 79130074) is 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile is N#Cc1c(CSc2ccc(N)c(Cl)c2)cn2ccccc12.
What is the InChIKey of 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is AUUYCSYKCCDPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c17-14-7-12(4-5-15(14)19)21-10-11-9-20-6-2-1-3-16(20)13(11)8-18/h1-7,9H,10,19H2.
What are the key properties of 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 313.81 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 79130074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).