N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide

C25H22ClN3O4S — CID 18829643

IUPACN-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)CCCC4)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-33-18-11-9-17(10-12-18)29-23(31)22-19-7-2-3-8-20(19)34-24(22)28(25(29)32)14-21(30)27-16-6-4-5-15(26)13-16/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,27,30)
InChIKeyJMZUFEKLIGFYPS-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.39
Rot. Bonds5

About N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide

N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (PubChem CID 18829643) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
PubChem CID18829643
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC NameN-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)CCCC4)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-33-18-11-9-17(10-12-18)29-23(31)22-19-7-2-3-8-20(19)34-24(22)28(25(29)32)14-21(30)27-16-6-4-5-15(26)13-16/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,27,30)
InChIKeyJMZUFEKLIGFYPS-UHFFFAOYSA-N
XLogP4.39
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
CID 31887400
N-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429180
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]acetamide
CID 2134259
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429306
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 16956158
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethoxyphenyl)acetamide
CID 46506614
2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 15999937
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
methyl 2-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423616
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
N-(4-chlorophenyl)-2-[3-(2-methoxyethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829398
11-acetyl-4-(3-chlorophenyl)-6-[(4-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879493

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (CID 18829643) is N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)CCCC4)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The InChIKey is JMZUFEKLIGFYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-33-18-11-9-17(10-12-18)29-23(31)22-19-7-2-3-8-20(19)34-24(22)28(25(29)32)14-21(30)27-16-6-4-5-15(26)13-16/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,27,30).
What are the key properties of N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide has a molecular weight of 495.99 g/mol, XLogP of 4.39, 5 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-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 18829643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).