(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate

C16H13ClN2O3S2 — CID 135690644

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H13ClN2O3S2/c17-10-1-3-11(4-2-10)23-8-6-14(20)22-9-13-18-12-5-7-24-15(12)16(21)19-13/h1-5,7H,6,8-9H2,(H,18,19,21)
InChIKeyCLOMELKCXOZYPD-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.86
Rot. Bonds6

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 135690644) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID135690644
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H13ClN2O3S2/c17-10-1-3-11(4-2-10)23-8-6-14(20)22-9-13-18-12-5-7-24-15(12)16(21)19-13/h1-5,7H,6,8-9H2,(H,18,19,21)
InChIKeyCLOMELKCXOZYPD-UHFFFAOYSA-N
XLogP3.86
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-amino-4-chlorobenzoate
CID 135787521
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 135690606
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(4-formylphenoxy)acetate
CID 135690708
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 135690652
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-aminopyrazine-2-carboxylate
CID 135690805
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 135690605
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(furan-2-carbonylamino)acetate
CID 135690627
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 135690636
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-chloro-5-nitrobenzoate
CID 135600178
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate (CID 135690644) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(Cl)cc1)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is CLOMELKCXOZYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c17-10-1-3-11(4-2-10)23-8-6-14(20)22-9-13-18-12-5-7-24-15(12)16(21)19-13/h1-5,7H,6,8-9H2,(H,18,19,21).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 380.88 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 135690644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).