3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C25H23ClN4O5S2 — CID 110499674

IUPAC3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C25H23ClN4O5S2/c1-16-21-24(27-15-29(25(21)32)14-17-5-3-2-4-6-17)36-22(16)23(31)28-20-13-18(7-8-19(20)26)37(33,34)30-9-11-35-12-10-30/h2-8,13,15H,9-12,14H2,1H3,(H,28,31)
InChIKeyJSFBZZLFROUZNV-UHFFFAOYSA-N
MW559.07 g/mol
LogP3.74
Rot. Bonds6

About 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110499674) has the molecular formula C25H23ClN4O5S2 and a molecular weight of 559.07 g/mol. Its IUPAC name is 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110499674
Molecular FormulaC25H23ClN4O5S2
Molecular Weight559.07 g/mol
Exact Mass558.08
IUPAC Name3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C25H23ClN4O5S2/c1-16-21-24(27-15-29(25(21)32)14-17-5-3-2-4-6-17)36-22(16)23(31)28-20-13-18(7-8-19(20)26)37(33,34)30-9-11-35-12-10-30/h2-8,13,15H,9-12,14H2,1H3,(H,28,31)
InChIKeyJSFBZZLFROUZNV-UHFFFAOYSA-N
XLogP3.74
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499603
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methylfuran-2-carboxamide
CID 108791562
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 110502722
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)urea
CID 108888055
N-(3-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192761
11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
CID 110496533

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110499674) is 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JSFBZZLFROUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S2/c1-16-21-24(27-15-29(25(21)32)14-17-5-3-2-4-6-17)36-22(16)23(31)28-20-13-18(7-8-19(20)26)37(33,34)30-9-11-35-12-10-30/h2-8,13,15H,9-12,14H2,1H3,(H,28,31).
What are the key properties of 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 559.07 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110499674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).