N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C17H17N3O5S2 — CID 46974358

IUPACN-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C17H17N3O5S2/c1-10-13-15(21)19-9-20-17(13)26-14(10)16(22)18-7-8-27(23,24)12-5-3-11(25-2)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyVIFSOTPBVXFZAA-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.51
Rot. Bonds6

About N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46974358) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46974358
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC NameN-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C17H17N3O5S2/c1-10-13-15(21)19-9-20-17(13)26-14(10)16(22)18-7-8-27(23,24)12-5-3-11(25-2)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyVIFSOTPBVXFZAA-UHFFFAOYSA-N
XLogP1.51
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 46974358) is N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(S(=O)(=O)CCNC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VIFSOTPBVXFZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-10-13-15(21)19-9-20-17(13)26-14(10)16(22)18-7-8-27(23,24)12-5-3-11(25-2)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46974358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).