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

C19H18ClN3O2S2 — CID 995291

IUPACN-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C19H18ClN3O2S2/c1-25-14-7-6-11(20)8-13(14)23-16(24)9-26-18-17-12-4-2-3-5-15(12)27-19(17)22-10-21-18/h6-8,10H,2-5,9H2,1H3,(H,23,24)
InChIKeyCTOBUBVMZRWAGY-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.96
Rot. Bonds5

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

N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (PubChem CID 995291) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
PubChem CID995291
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C19H18ClN3O2S2/c1-25-14-7-6-11(20)8-13(14)23-16(24)9-26-18-17-12-4-2-3-5-15(12)27-19(17)22-10-21-18/h6-8,10H,2-5,9H2,1H3,(H,23,24)
InChIKeyCTOBUBVMZRWAGY-UHFFFAOYSA-N
XLogP4.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886986
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 3137185
N-(4-chloro-2-nitrophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 35655098
N-(3-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 1288110
N-(2-ethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809707
N-(2-fluoro-4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886635
N-(3,4-dichlorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3538984
4-chloro-N'-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]benzohydrazide
CID 4811733
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-(5-chloro-2-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638749
N-[(4-methoxyphenyl)methylideneamino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2815045
2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2424881

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (CID 995291) is N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The InChIKey is CTOBUBVMZRWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-25-14-7-6-11(20)8-13(14)23-16(24)9-26-18-17-12-4-2-3-5-15(12)27-19(17)22-10-21-18/h6-8,10H,2-5,9H2,1H3,(H,23,24).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide has a molecular weight of 419.96 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is sourced from PubChem (CID 995291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).