N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C26H25N3O3S2 — CID 4853161

IUPACN-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C26H25N3O3S2/c1-16-12-13-20(32-2)19(14-16)27-22(30)15-33-26-28-24-23(18-10-6-7-11-21(18)34-24)25(31)29(26)17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,27,30)
InChIKeyFBJWZDLTEWHTHE-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.37
Rot. Bonds6

About N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4853161) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4853161
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C26H25N3O3S2/c1-16-12-13-20(32-2)19(14-16)27-22(30)15-33-26-28-24-23(18-10-6-7-11-21(18)34-24)25(31)29(26)17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,27,30)
InChIKeyFBJWZDLTEWHTHE-UHFFFAOYSA-N
XLogP5.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5036867
N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 35647985
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5023783
N-(3,5-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986159
N-(3-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986161
N-(2,5-difluorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4028064
N-(5-chloro-2-methoxyphenyl)-2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 23909635
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6867992
N-(2,6-diethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135507
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6879995

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4853161) is N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(C)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is FBJWZDLTEWHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-16-12-13-20(32-2)19(14-16)27-22(30)15-33-26-28-24-23(18-10-6-7-11-21(18)34-24)25(31)29(26)17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,27,30).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 491.64 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4853161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).