N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

C21H23N3O4S — CID 7731827

IUPACN-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-12-4-6-14-17(8-12)29-20-19(14)21(26)24(11-22-20)10-18(25)23-13-5-7-15(27-2)16(9-13)28-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeySURRVKDGBRUNSN-LBPRGKRZSA-N
MW413.50 g/mol
LogP3.24
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 7731827) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID7731827
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-12-4-6-14-17(8-12)29-20-19(14)21(26)24(11-22-20)10-18(25)23-13-5-7-15(27-2)16(9-13)28-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeySURRVKDGBRUNSN-LBPRGKRZSA-N
XLogP3.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide with MolForge

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Related Compounds

2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
N-(2,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1078217
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5436536
N-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1412178
N-(4-tert-butylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7629559
N-(1,3-benzodioxol-5-yl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875735
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7574877
N,N-diethyl-3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 60607838
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 5451445
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 46817867
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 6283890

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 7731827) is N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is COc1ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is SURRVKDGBRUNSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12-4-6-14-17(8-12)29-20-19(14)21(26)24(11-22-20)10-18(25)23-13-5-7-15(27-2)16(9-13)28-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3,(H,23,25)/t12-/m0/s1.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7731827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).