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

C25H31N3O3S2 — CID 44644526

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)cc1OCC
InChIInChI=1S/C25H31N3O3S2/c1-4-30-19-9-7-17(13-20(19)31-5-2)10-11-26-22(29)14-32-24-23-18-8-6-16(3)12-21(18)33-25(23)28-15-27-24/h7,9,13,15-16H,4-6,8,10-12,14H2,1-3H3,(H,26,29)
InChIKeyOSKRIVOLHCBMRR-UHFFFAOYSA-N
MW485.68 g/mol
LogP5.06
Rot. Bonds10

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

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 44644526) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID44644526
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)cc1OCC
InChIInChI=1S/C25H31N3O3S2/c1-4-30-19-9-7-17(13-20(19)31-5-2)10-11-26-22(29)14-32-24-23-18-8-6-16(3)12-21(18)33-25(23)28-15-27-24/h7,9,13,15-16H,4-6,8,10-12,14H2,1-3H3,(H,26,29)
InChIKeyOSKRIVOLHCBMRR-UHFFFAOYSA-N
XLogP5.06
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40903515
N-(2-ethoxyphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1074019
N-benzyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2295750
N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636650
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2086174
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636119
N-(furan-2-ylmethyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2792330
N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 6551226
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
N-(4-acetylphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1133352
methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 44638046

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 44644526) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is CCOc1ccc(CCNC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is OSKRIVOLHCBMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-4-30-19-9-7-17(13-20(19)31-5-2)10-11-26-22(29)14-32-24-23-18-8-6-16(3)12-21(18)33-25(23)28-15-27-24/h7,9,13,15-16H,4-6,8,10-12,14H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 485.68 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 44644526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).