4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile

C18H13Cl2N3S — CID 100775357

IUPAC4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Sc2ccc(Cl)cc2)n1Cc1ccccc1Cl
InChIInChI=1S/C18H13Cl2N3S/c19-13-5-7-15(8-6-13)24-18-17(22)9-14(10-21)23(18)11-12-3-1-2-4-16(12)20/h1-9H,11,22H2
InChIKeyQZIBCWITWCEJLC-UHFFFAOYSA-N
MW374.30 g/mol
LogP5.45
Rot. Bonds4

About 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile

4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile (PubChem CID 100775357) has the molecular formula C18H13Cl2N3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile
PubChem CID100775357
Molecular FormulaC18H13Cl2N3S
Molecular Weight374.30 g/mol
Exact Mass373.02
IUPAC Name4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Sc2ccc(Cl)cc2)n1Cc1ccccc1Cl
InChIInChI=1S/C18H13Cl2N3S/c19-13-5-7-15(8-6-13)24-18-17(22)9-14(10-21)23(18)11-12-3-1-2-4-16(12)20/h1-9H,11,22H2
InChIKeyQZIBCWITWCEJLC-UHFFFAOYSA-N
XLogP5.45
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.30
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile
CID 100775131
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
CID 100773363
4-amino-5-chloro-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100775576
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772713
1-[(2-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfanyl-4-phenylpyrrole-2,5-dione
CID 110558985
5-amino-1-[(2-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764287
4-amino-5-(2-chlorophenoxy)-1-ethylpyrrole-2-carbonitrile
CID 100773756
4-amino-5-(diethylamino)-1-[(2-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100770269
4-amino-5-(2-chlorophenoxy)-1-propylpyrrole-2-carbonitrile
CID 100773761
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]pyrazol-4-amine
CID 83203348
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile (CID 100775357) is 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile is N#Cc1cc(N)c(Sc2ccc(Cl)cc2)n1Cc1ccccc1Cl.
What is the InChIKey of 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile?
The InChIKey is QZIBCWITWCEJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3S/c19-13-5-7-15(8-6-13)24-18-17(22)9-14(10-21)23(18)11-12-3-1-2-4-16(12)20/h1-9H,11,22H2.
What are the key properties of 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile?
4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile has a molecular weight of 374.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile is sourced from PubChem (CID 100775357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).