2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide

C27H19F2N3O4S3 — CID 171346978

IUPAC2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide
SMILESO=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C27H19F2N3O4S3/c28-16-11-17(29)13-18(12-16)39(35,36)31-24(33)14-38-27-30-25-22(9-10-37-25)26(34)32(27)23-8-7-19(15-5-6-15)20-3-1-2-4-21(20)23/h1-4,7-13,15H,5-6,14H2,(H,31,33)
InChIKeyPNBRBIHSEYPSSW-UHFFFAOYSA-N
MW583.66 g/mol
LogP5.35
Rot. Bonds7

About 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide

2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide (PubChem CID 171346978) has the molecular formula C27H19F2N3O4S3 and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide
PubChem CID171346978
Molecular FormulaC27H19F2N3O4S3
Molecular Weight583.66 g/mol
Exact Mass583.05
IUPAC Name2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide
SMILESO=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C27H19F2N3O4S3/c28-16-11-17(29)13-18(12-16)39(35,36)31-24(33)14-38-27-30-25-22(9-10-37-25)26(34)32(27)23-8-7-19(15-5-6-15)20-3-1-2-4-21(20)23/h1-4,7-13,15H,5-6,14H2,(H,31,33)
InChIKeyPNBRBIHSEYPSSW-UHFFFAOYSA-N
XLogP5.35
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]sulfonylacetamide
CID 171343007
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)sulfonylacetamide
CID 162654187
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42794291
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3931930
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
2-[4-oxo-3-(3,4,5-trifluorophenyl)quinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 53308404
ethyl 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetate
CID 134241841
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
CID 131844925
CID 131844925
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4814452
methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
N-(2-fluorophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772809

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide?
The IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide (CID 171346978) is 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide.
What is the SMILES notation for 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide?
The canonical SMILES for 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide is O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide?
The InChIKey is PNBRBIHSEYPSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O4S3/c28-16-11-17(29)13-18(12-16)39(35,36)31-24(33)14-38-27-30-25-22(9-10-37-25)26(34)32(27)23-8-7-19(15-5-6-15)20-3-1-2-4-21(20)23/h1-4,7-13,15H,5-6,14H2,(H,31,33).
What are the key properties of 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide?
2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide has a molecular weight of 583.66 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropylnaphthalen-1-yl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3,5-difluorophenyl)sulfonylacetamide is sourced from PubChem (CID 171346978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).