(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate

C20H26N2O2S2 — CID 7747557

IUPAC(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
SMILESCC1CCC(OC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)CC1
InChIInChI=1S/C20H26N2O2S2/c1-12-3-6-14(7-4-12)24-17(23)10-25-19-18-15-8-5-13(2)9-16(15)26-20(18)22-11-21-19/h11-14H,3-10H2,1-2H3/t12?,13-,14?/m0/s1
InChIKeyWTCSLLSHEWEPKY-MOKVOYLWSA-N
MW390.57 g/mol
LogP5.03
Rot. Bonds4

About (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate

(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (PubChem CID 7747557) has the molecular formula C20H26N2O2S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
PubChem CID7747557
Molecular FormulaC20H26N2O2S2
Molecular Weight390.57 g/mol
Exact Mass390.14
IUPAC Name(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
SMILESCC1CCC(OC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)CC1
InChIInChI=1S/C20H26N2O2S2/c1-12-3-6-14(7-4-12)24-17(23)10-25-19-18-15-8-5-13(2)9-16(15)26-20(18)22-11-21-19/h11-14H,3-10H2,1-2H3/t12?,13-,14?/m0/s1
InChIKeyWTCSLLSHEWEPKY-MOKVOYLWSA-N
XLogP5.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454
butyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 2792027
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7674098
cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7130253
cyclohexyl 2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3189770
N,N-bis(2-methoxyethyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637365
N,N-bis(2-methoxyethyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637364
cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate
CID 1144537
1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825
(4-methylcyclohexyl) 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404918
N-(2-ethoxyphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1074019

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The IUPAC name of (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (CID 7747557) is (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.
What is the SMILES notation for (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The canonical SMILES for (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is CC1CCC(OC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The InChIKey is WTCSLLSHEWEPKY-MOKVOYLWSA-N. The full InChI is InChI=1S/C20H26N2O2S2/c1-12-3-6-14(7-4-12)24-17(23)10-25-19-18-15-8-5-13(2)9-16(15)26-20(18)22-11-21-19/h11-14H,3-10H2,1-2H3/t12?,13-,14?/m0/s1.
What are the key properties of (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate has a molecular weight of 390.57 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 7747557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).