N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C28H31N3O4S2 — CID 3513990

IUPACN-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)NC3CCCCC3)nc3c(sc4ccccc43)c2=O)cc1OC
InChIInChI=1S/C28H31N3O4S2/c1-34-21-13-12-18(16-22(21)35-2)14-15-31-27(33)26-25(20-10-6-7-11-23(20)37-26)30-28(31)36-17-24(32)29-19-8-4-3-5-9-19/h6-7,10-13,16,19H,3-5,8-9,14-15,17H2,1-2H3,(H,29,32)
InChIKeyFCXDJAAXGQXCFE-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.41
Rot. Bonds9

About N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3513990) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3513990
Molecular FormulaC28H31N3O4S2
Molecular Weight537.71 g/mol
Exact Mass537.18
IUPAC NameN-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCn2c(SCC(=O)NC3CCCCC3)nc3c(sc4ccccc43)c2=O)cc1OC
InChIInChI=1S/C28H31N3O4S2/c1-34-21-13-12-18(16-22(21)35-2)14-15-31-27(33)26-25(20-10-6-7-11-23(20)37-26)30-28(31)36-17-24(32)29-19-8-4-3-5-9-19/h6-7,10-13,16,19H,3-5,8-9,14-15,17H2,1-2H3,(H,29,32)
InChIKeyFCXDJAAXGQXCFE-UHFFFAOYSA-N
XLogP5.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3503330
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 3586874
N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3627224
2-[(5-butyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-cyclopentylacetamide
CID 50770867
N-(2-methoxyphenyl)-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3505516
2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 15997857
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4208311
N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 23904957
2-[(3-cyclohexyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 4208322
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18559111

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3513990) is N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(CCn2c(SCC(=O)NC3CCCCC3)nc3c(sc4ccccc43)c2=O)cc1OC.
What is the InChIKey of N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FCXDJAAXGQXCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c1-34-21-13-12-18(16-22(21)35-2)14-15-31-27(33)26-25(20-10-6-7-11-23(20)37-26)30-28(31)36-17-24(32)29-19-8-4-3-5-9-19/h6-7,10-13,16,19H,3-5,8-9,14-15,17H2,1-2H3,(H,29,32).
What are the key properties of N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 537.71 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3513990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).