2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid

C20H18N2O3S3 — CID 67564612

IUPAC2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid
SMILES[H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3C(=O)O)c2)c(SC)s1
InChIInChI=1S/C20H18N2O3S3/c1-11-5-3-8-14(19(23)24)17(11)12-6-4-7-13(9-12)28(25)16-10-15(18(21)22)27-20(16)26-2/h3-10H,1-2H3,(H3,21,22)(H,23,24)
InChIKeyJUUMDPCTPCDJFH-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.59
Rot. Bonds6

About 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid

2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid (PubChem CID 67564612) has the molecular formula C20H18N2O3S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid
PubChem CID67564612
Molecular FormulaC20H18N2O3S3
Molecular Weight430.58 g/mol
Exact Mass430.05
IUPAC Name2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid
SMILES[H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3C(=O)O)c2)c(SC)s1
InChIInChI=1S/C20H18N2O3S3/c1-11-5-3-8-14(19(23)24)17(11)12-6-4-7-13(9-12)28(25)16-10-15(18(21)22)27-20(16)26-2/h3-10H,1-2H3,(H3,21,22)(H,23,24)
InChIKeyJUUMDPCTPCDJFH-UHFFFAOYSA-N
XLogP4.59
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid (CID 67564612) is 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid is [H]/N=C(\N)c1cc(S(=O)c2cccc(-c3c(C)cccc3C(=O)O)c2)c(SC)s1.
What is the InChIKey of 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid?
The InChIKey is JUUMDPCTPCDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S3/c1-11-5-3-8-14(19(23)24)17(11)12-6-4-7-13(9-12)28(25)16-10-15(18(21)22)27-20(16)26-2/h3-10H,1-2H3,(H3,21,22)(H,23,24).
What are the key properties of 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid?
2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid has a molecular weight of 430.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 67564612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).