methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate

C19H16ClN3O4S2 — CID 136834637

IUPACmethyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C19H16ClN3O4S2/c1-27-19(26)16-12(10-3-5-11(20)6-4-10)8-29-18(16)23-17(25)13-7-15(24)22-14(21-13)9-28-2/h3-8H,9H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyHSSRWDYBLBLGPO-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.05
Rot. Bonds6

About methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 136834637) has the molecular formula C19H16ClN3O4S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID136834637
Molecular FormulaC19H16ClN3O4S2
Molecular Weight449.94 g/mol
Exact Mass449.03
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C19H16ClN3O4S2/c1-27-19(26)16-12(10-3-5-11(20)6-4-10)8-29-18(16)23-17(25)13-7-15(24)22-14(21-13)9-28-2/h3-8H,9H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyHSSRWDYBLBLGPO-UHFFFAOYSA-N
XLogP4.05
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 108801740
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
N-(2,6-diethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705753
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate (CID 136834637) is methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(=O)[nH]c(CSC)n1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is HSSRWDYBLBLGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S2/c1-27-19(26)16-12(10-3-5-11(20)6-4-10)8-29-18(16)23-17(25)13-7-15(24)22-14(21-13)9-28-2/h3-8H,9H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 449.94 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 136834637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).