methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C16H13ClN2O3S2 — CID 8602593

IUPACmethyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13ClN2O3S2/c1-8-12-14(20)18-11(7-23-10-5-3-9(17)4-6-10)19-15(12)24-13(8)16(21)22-2/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyAJWXCQVAPNQRBY-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.03
Rot. Bonds4

About methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8602593) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8602593
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Namemethyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3ccc(Cl)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13ClN2O3S2/c1-8-12-14(20)18-11(7-23-10-5-3-9(17)4-6-10)19-15(12)24-13(8)16(21)22-2/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyAJWXCQVAPNQRBY-UHFFFAOYSA-N
XLogP4.03
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8025240
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
ethyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2077842
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217
ethyl 2-[(1S)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7766339
ethyl 2-[(1R)-1-(4-chlorophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7766337
methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999964
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195891
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8602593) is methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CSc3ccc(Cl)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AJWXCQVAPNQRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c1-8-12-14(20)18-11(7-23-10-5-3-9(17)4-6-10)19-15(12)24-13(8)16(21)22-2/h3-6H,7H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8602593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).