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

C19H19N3O4S2 — CID 135870958

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CSC(C)C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-11-3-5-13(6-4-11)20-16(23)10-28-12(2)19(25)26-9-15-21-14-7-8-27-17(14)18(24)22-15/h3-8,12H,9-10H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyOSODSIKWJHLTIO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.10
Rot. Bonds7

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 135870958) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID135870958
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CSC(C)C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-11-3-5-13(6-4-11)20-16(23)10-28-12(2)19(25)26-9-15-21-14-7-8-27-17(14)18(24)22-15/h3-8,12H,9-10H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyOSODSIKWJHLTIO-UHFFFAOYSA-N
XLogP3.10
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 135870958) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is Cc1ccc(NC(=O)CSC(C)C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is OSODSIKWJHLTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-11-3-5-13(6-4-11)20-16(23)10-28-12(2)19(25)26-9-15-21-14-7-8-27-17(14)18(24)22-15/h3-8,12H,9-10H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 417.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 135870958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).