N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C18H15F2N3O4S3 — CID 24572439

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccsc2c1=O
InChIInChI=1S/C18H15F2N3O4S3/c1-2-8-23-16(25)15-13(7-9-28-15)22-18(23)29-10-14(24)21-11-3-5-12(6-4-11)30(26,27)17(19)20/h2-7,9,17H,1,8,10H2,(H,21,24)
InChIKeySZZRJLHNFUBPKJ-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.37
Rot. Bonds8

About N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 24572439) has the molecular formula C18H15F2N3O4S3 and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID24572439
Molecular FormulaC18H15F2N3O4S3
Molecular Weight471.53 g/mol
Exact Mass471.02
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccsc2c1=O
InChIInChI=1S/C18H15F2N3O4S3/c1-2-8-23-16(25)15-13(7-9-28-15)22-18(23)29-10-14(24)21-11-3-5-12(6-4-11)30(26,27)17(19)20/h2-7,9,17H,1,8,10H2,(H,21,24)
InChIKeySZZRJLHNFUBPKJ-UHFFFAOYSA-N
XLogP3.37
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 24569165
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 41176724
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689
N-(3,4-difluorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922341
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24578384
N-(3,5-difluorophenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922053
N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922344
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24566232
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 24572439) is N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nc2ccsc2c1=O.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SZZRJLHNFUBPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S3/c1-2-8-23-16(25)15-13(7-9-28-15)22-18(23)29-10-14(24)21-11-3-5-12(6-4-11)30(26,27)17(19)20/h2-7,9,17H,1,8,10H2,(H,21,24).
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 471.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 24572439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).