methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate

C14H14ClNO3S — CID 79528501

IUPACmethyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2cc(Cl)ccc2N)cc1C
InChIInChI=1S/C14H14ClNO3S/c1-8-5-10(19-13(8)14(17)18-2)7-20-12-6-9(15)3-4-11(12)16/h3-6H,7,16H2,1-2H3
InChIKeyBFESYXVIIJNPAB-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.90
Rot. Bonds4

About methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate

methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (PubChem CID 79528501) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
PubChem CID79528501
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Namemethyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CSc2cc(Cl)ccc2N)cc1C
InChIInChI=1S/C14H14ClNO3S/c1-8-5-10(19-13(8)14(17)18-2)7-20-12-6-9(15)3-4-11(12)16/h3-6H,7,16H2,1-2H3
InChIKeyBFESYXVIIJNPAB-UHFFFAOYSA-N
XLogP3.90
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79143155
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980
methyl 5-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79836506
methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903905
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
2-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352993
5-[(2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63581648
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
CID 8009783
2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 66149831

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate (CID 79528501) is methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CSc2cc(Cl)ccc2N)cc1C.
What is the InChIKey of methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
The InChIKey is BFESYXVIIJNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-8-5-10(19-13(8)14(17)18-2)7-20-12-6-9(15)3-4-11(12)16/h3-6H,7,16H2,1-2H3.
What are the key properties of methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate?
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate has a molecular weight of 311.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 79528501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).