N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C22H18ClN3O3S2 — CID 44640015

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C22H18ClN3O3S2/c1-12(19(27)24-14-8-9-17(29-2)16(23)10-14)31-22-25-20(28)18-15(11-30-21(18)26-22)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyXEDYHMAGZKQZMG-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.43
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 44640015) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID44640015
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C22H18ClN3O3S2/c1-12(19(27)24-14-8-9-17(29-2)16(23)10-14)31-22-25-20(28)18-15(11-30-21(18)26-22)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyXEDYHMAGZKQZMG-UHFFFAOYSA-N
XLogP5.43
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dichlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640018
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 41167290
N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 44641694
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136902250
(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7246648
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640008
2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24500798
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595009
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 8936694
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 136685167
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 44640015) is N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is XEDYHMAGZKQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-12(19(27)24-14-8-9-17(29-2)16(23)10-14)31-22-25-20(28)18-15(11-30-21(18)26-22)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 471.99 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 44640015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).