2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C20H24N4O4S3 — CID 4997267

IUPAC2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCCC(C)n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O
InChIInChI=1S/C20H24N4O4S3/c1-3-13(2)24-19(26)18-16(9-11-29-18)23-20(24)30-12-17(25)22-10-8-14-4-6-15(7-5-14)31(21,27)28/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,22,25)(H2,21,27,28)
InChIKeyYBWOTDVZFXALQS-UHFFFAOYSA-N
MW480.64 g/mol
LogP2.53
Rot. Bonds9

About 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 4997267) has the molecular formula C20H24N4O4S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID4997267
Molecular FormulaC20H24N4O4S3
Molecular Weight480.64 g/mol
Exact Mass480.10
IUPAC Name2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCCC(C)n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O
InChIInChI=1S/C20H24N4O4S3/c1-3-13(2)24-19(26)18-16(9-11-29-18)23-20(24)30-12-17(25)22-10-8-14-4-6-15(7-5-14)31(21,27)28/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,22,25)(H2,21,27,28)
InChIKeyYBWOTDVZFXALQS-UHFFFAOYSA-N
XLogP2.53
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3632099
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4854333
2-{[4-oxo-3-(prop-2-en-1-yl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)acetamide
CID 1594254
2-(3-cyclopropyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 3566815
2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 1564749
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2517126
N-(2-{[(Dipropylcarbamoyl)methyl]sulfanyl}-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL)benzamide
CID 3261608
2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4524571
6-[2-{[2-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]hexanoic acid
CID 5323239
4-{[2-{[2-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}cyclohexanecarboxylic acid
CID 5323246
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide
CID 9106442
2-[(3-Fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 16024234

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 4997267) is 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is CCC(C)n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccsc2c1=O.
What is the InChIKey of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is YBWOTDVZFXALQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S3/c1-3-13(2)24-19(26)18-16(9-11-29-18)23-20(24)30-12-17(25)22-10-8-14-4-6-15(7-5-14)31(21,27)28/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,22,25)(H2,21,27,28).
What are the key properties of 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 480.64 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 4997267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).