2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide

C19H20N4O4S3 — CID 3632099

IUPAC2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H20N4O4S3/c1-4-8-23-18(25)16-11(2)12(3)29-17(16)22-19(23)28-10-15(24)21-13-6-5-7-14(9-13)30(20,26)27/h4-7,9H,1,8,10H2,2-3H3,(H,21,24)(H2,20,26,27)
InChIKeyDIJLDQQGYMZZHA-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.64
Rot. Bonds7

About 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide (PubChem CID 3632099) has the molecular formula C19H20N4O4S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
PubChem CID3632099
Molecular FormulaC19H20N4O4S3
Molecular Weight464.59 g/mol
Exact Mass464.06
IUPAC Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H20N4O4S3/c1-4-8-23-18(25)16-11(2)12(3)29-17(16)22-19(23)28-10-15(24)21-13-6-5-7-14(9-13)30(20,26)27/h4-7,9H,1,8,10H2,2-3H3,(H,21,24)(H2,20,26,27)
InChIKeyDIJLDQQGYMZZHA-UHFFFAOYSA-N
XLogP2.64
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4854333
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
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-[(11-Methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 664249
N-(4-methylphenyl)-2-{[3-(4-methylphenyl)-4-oxo-7-propyl-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 1415525
2-[(1,4-Dihydro-5,6-Dimethyl-4-Oxothieno[2,3-d]Pyrimidin-2-ylThio]-N-(2-Fluorophenyl)-Acetamide
CID 1460286
2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 1564749
N-Benzyl-2-(6,6-dimethyl-4-oxo-3-phenyl-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimid in-2-ylsulfanyl)-acetamide
CID 1832998
2-[(3-ethyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 1990635

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide (CID 3632099) is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is DIJLDQQGYMZZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S3/c1-4-8-23-18(25)16-11(2)12(3)29-17(16)22-19(23)28-10-15(24)21-13-6-5-7-14(9-13)30(20,26)27/h4-7,9H,1,8,10H2,2-3H3,(H,21,24)(H2,20,26,27).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide?
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 464.59 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 3632099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).