N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H18ClN3O3S2 — CID 18563210

IUPACN-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C21H18ClN3O3S2/c1-28-16-7-3-6-15(11-16)25-20(27)19-17(8-9-29-19)24-21(25)30-12-18(26)23-14-5-2-4-13(22)10-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)
InChIKeyLZYOBWWNHGJSLE-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.27
Rot. Bonds6

About N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18563210) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID18563210
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC NameN-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C21H18ClN3O3S2/c1-28-16-7-3-6-15(11-16)25-20(27)19-17(8-9-29-19)24-21(25)30-12-18(26)23-14-5-2-4-13(22)10-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)
InChIKeyLZYOBWWNHGJSLE-UHFFFAOYSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2052834
N-(3-chloro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563214
N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563209
N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155240
2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18563224
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
N-cyclopentyl-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6624261
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4115991
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563191
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052875
3-(3-methoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207870
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3442212

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18563210) is N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)SCC3)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is LZYOBWWNHGJSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c1-28-16-7-3-6-15(11-16)25-20(27)19-17(8-9-29-19)24-21(25)30-12-18(26)23-14-5-2-4-13(22)10-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,26).
What are the key properties of N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 459.98 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18563210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).