3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

C18H19ClN4O4S2 — CID 55450814

IUPAC3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H19ClN4O4S2/c1-10-20-16-12(7-8-28-16)17(25)23(10)21-15(24)11-5-6-13(19)14(9-11)29(26,27)22-18(2,3)4/h5-9,22H,1-4H3,(H,21,24)
InChIKeyPRZUJNOVDADKJM-UHFFFAOYSA-N
MW454.96 g/mol
LogP2.88
Rot. Bonds4

About 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide

3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 55450814) has the molecular formula C18H19ClN4O4S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID55450814
Molecular FormulaC18H19ClN4O4S2
Molecular Weight454.96 g/mol
Exact Mass454.05
IUPAC Name3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1nc2sccc2c(=O)n1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H19ClN4O4S2/c1-10-20-16-12(7-8-28-16)17(25)23(10)21-15(24)11-5-6-13(19)14(9-11)29(26,27)22-18(2,3)4/h5-9,22H,1-4H3,(H,21,24)
InChIKeyPRZUJNOVDADKJM-UHFFFAOYSA-N
XLogP2.88
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide
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3-(tert-butylsulfamoyl)-4-chloro-N-(4-methyl-2-pyridinyl)benzamide
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2-methoxy-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-morpholin-4-ylsulfonylbenzamide
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3-(tert-butylsulfamoyl)-4-chloro-N-(1-hydroxypropan-2-yl)benzamide
CID 78856600
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CID 30255802
4-chloro-N-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]-3-sulfamoylbenzamide
CID 19858099
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CID 31737799
3-(tert-butylsulfamoyl)-4-chloro-N-[6-(dimethylamino)-3-pyridinyl]benzamide
CID 46462504
N-tert-butyl-2-chloro-5-methylbenzenesulfonamide
CID 117064126
3-(tert-butylsulfamoyl)-4-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide (CID 55450814) is 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is Cc1nc2sccc2c(=O)n1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is PRZUJNOVDADKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S2/c1-10-20-16-12(7-8-28-16)17(25)23(10)21-15(24)11-5-6-13(19)14(9-11)29(26,27)22-18(2,3)4/h5-9,22H,1-4H3,(H,21,24).
What are the key properties of 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide?
3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 454.96 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-4-chloro-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 55450814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).