methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate

C14H13ClN2O3S2 — CID 2208822

IUPACmethyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H13ClN2O3S2/c1-19-11-4-3-8(15)7-10(11)17-14(21)16-9-5-6-22-12(9)13(18)20-2/h3-7H,1-2H3,(H2,16,17,21)
InChIKeyKVMSINDRZQURGS-UHFFFAOYSA-N
MW356.86 g/mol
LogP4.01
Rot. Bonds4

About methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate

methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate (PubChem CID 2208822) has the molecular formula C14H13ClN2O3S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate
PubChem CID2208822
Molecular FormulaC14H13ClN2O3S2
Molecular Weight356.86 g/mol
Exact Mass356.01
IUPAC Namemethyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H13ClN2O3S2/c1-19-11-4-3-8(15)7-10(11)17-14(21)16-9-5-6-22-12(9)13(18)20-2/h3-7H,1-2H3,(H2,16,17,21)
InChIKeyKVMSINDRZQURGS-UHFFFAOYSA-N
XLogP4.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate (CID 2208822) is methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)Nc1cc(Cl)ccc1OC.
What is the InChIKey of methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is KVMSINDRZQURGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S2/c1-19-11-4-3-8(15)7-10(11)17-14(21)16-9-5-6-22-12(9)13(18)20-2/h3-7H,1-2H3,(H2,16,17,21).
What are the key properties of methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 356.86 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-methoxyphenyl)carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 2208822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).