N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C23H24N4O2S2 — CID 1435180

IUPACN-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H24N4O2S2/c1-13(28)24-15-8-10-16(11-9-15)25-19(29)12-30-22-20-17-4-2-3-5-18(17)31-23(20)27-21(26-22)14-6-7-14/h8-11,14H,2-7,12H2,1H3,(H,24,28)(H,25,29)
InChIKeyADMVCNWFUCTDAD-UHFFFAOYSA-N
MW452.61 g/mol
LogP5.14
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 1435180) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID1435180
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC NameN-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C23H24N4O2S2/c1-13(28)24-15-8-10-16(11-9-15)25-19(29)12-30-22-20-17-4-2-3-5-18(17)31-23(20)27-21(26-22)14-6-7-14/h8-11,14H,2-7,12H2,1H3,(H,24,28)(H,25,29)
InChIKeyADMVCNWFUCTDAD-UHFFFAOYSA-N
XLogP5.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1435172
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1435186
N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3197490
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 3192227
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7906051
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methylacetamide
CID 858687
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2383521
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3137200
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 7130419
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
N-(3-cyanophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887774
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1466696

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 1435180) is N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is ADMVCNWFUCTDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-13(28)24-15-8-10-16(11-9-15)25-19(29)12-30-22-20-17-4-2-3-5-18(17)31-23(20)27-21(26-22)14-6-7-14/h8-11,14H,2-7,12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 452.61 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 1435180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).