5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol

C12H13ClN2OS — CID 146323564

IUPAC5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol
SMILESCOc1ccc(Cn2c(S)cc(Cl)c2N)cc1
InChIInChI=1S/C12H13ClN2OS/c1-16-9-4-2-8(3-5-9)7-15-11(17)6-10(13)12(15)14/h2-6,17H,7,14H2,1H3
InChIKeyMGLLGHUBOAHFQC-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.07
Rot. Bonds3

About 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol

5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol (PubChem CID 146323564) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol.

Molecular Properties

Compound Name5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol
PubChem CID146323564
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol
SMILESCOc1ccc(Cn2c(S)cc(Cl)c2N)cc1
InChIInChI=1S/C12H13ClN2OS/c1-16-9-4-2-8(3-5-9)7-15-11(17)6-10(13)12(15)14/h2-6,17H,7,14H2,1H3
InChIKeyMGLLGHUBOAHFQC-UHFFFAOYSA-N
XLogP3.07
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methoxy-2-methylindol-1-yl)methyl]aniline
CID 19779449
5,6-dichloro-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 163409698
5-bromo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 43661463
5-iodo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66080984
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
1-[(4-methoxyphenyl)methyl]-2,5,6-trimethylbenzimidazol-4-amine
CID 1479156
6-amino-7-chloro-3-[(4-methoxyphenyl)methyl]-2-methylquinazolin-4-one
CID 43812768
1-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[2,3-d]pyridazine
CID 19437773
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
2-chloro-4-[(4-methoxyphenyl)methoxy]aniline
CID 62113615
5-bromo-6-fluoro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66086489
5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole
CID 121269988

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol?
The IUPAC name of 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol (CID 146323564) is 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol.
What is the SMILES notation for 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol?
The canonical SMILES for 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol is COc1ccc(Cn2c(S)cc(Cl)c2N)cc1.
What is the InChIKey of 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol?
The InChIKey is MGLLGHUBOAHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-16-9-4-2-8(3-5-9)7-15-11(17)6-10(13)12(15)14/h2-6,17H,7,14H2,1H3.
What are the key properties of 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol?
5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol has a molecular weight of 268.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-thiol is sourced from PubChem (CID 146323564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).