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

C27H26ClN3O3S — CID 18829379

IUPACN-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1Cl
InChIInChI=1S/C27H26ClN3O3S/c1-17-11-12-19(15-21(17)28)29-23(32)16-31-26-24(20-9-5-6-10-22(20)35-26)25(33)30(27(31)34)14-13-18-7-3-2-4-8-18/h2-4,7-8,11-12,15H,5-6,9-10,13-14,16H2,1H3,(H,29,32)
InChIKeyHBALNMAAHJSYDZ-UHFFFAOYSA-N
MW508.04 g/mol
LogP4.95
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (PubChem CID 18829379) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
PubChem CID18829379
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1Cl
InChIInChI=1S/C27H26ClN3O3S/c1-17-11-12-19(15-21(17)28)29-23(32)16-31-26-24(20-9-5-6-10-22(20)35-26)25(33)30(27(31)34)14-13-18-7-3-2-4-8-18/h2-4,7-8,11-12,15H,5-6,9-10,13-14,16H2,1H3,(H,29,32)
InChIKeyHBALNMAAHJSYDZ-UHFFFAOYSA-N
XLogP4.95
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (CID 18829379) is N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The InChIKey is HBALNMAAHJSYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-17-11-12-19(15-21(17)28)29-23(32)16-31-26-24(20-9-5-6-10-22(20)35-26)25(33)30(27(31)34)14-13-18-7-3-2-4-8-18/h2-4,7-8,11-12,15H,5-6,9-10,13-14,16H2,1H3,(H,29,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide has a molecular weight of 508.04 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 18829379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).