2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid

C18H13ClN2O3S2 — CID 1032660

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O3S2/c1-9-6-7-12(11(8-9)17(23)24)20-18(25)21-16(22)15-14(19)10-4-2-3-5-13(10)26-15/h2-8H,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyICERHMNRCMONOI-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.69
Rot. Bonds3

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid (PubChem CID 1032660) has the molecular formula C18H13ClN2O3S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid
PubChem CID1032660
Molecular FormulaC18H13ClN2O3S2
Molecular Weight404.90 g/mol
Exact Mass404.01
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1
InChIInChI=1S/C18H13ClN2O3S2/c1-9-6-7-12(11(8-9)17(23)24)20-18(25)21-16(22)15-14(19)10-4-2-3-5-13(10)26-15/h2-8H,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyICERHMNRCMONOI-UHFFFAOYSA-N
XLogP4.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid (CID 1032660) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid is Cc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid?
The InChIKey is ICERHMNRCMONOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S2/c1-9-6-7-12(11(8-9)17(23)24)20-18(25)21-16(22)15-14(19)10-4-2-3-5-13(10)26-15/h2-8H,1H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid has a molecular weight of 404.90 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-5-methylbenzoic acid is sourced from PubChem (CID 1032660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).