2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H27N5OS2 — CID 24630275

IUPAC2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(C(C)Sc4n[nH]c(CC5CCCC5)n4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H27N5OS2/c1-11-7-8-14-15(9-11)29-20-17(14)19(27)23-18(24-20)12(2)28-21-22-16(25-26-21)10-13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,22,25,26)(H,23,24,27)
InChIKeyNLCGQUXADSBJLQ-UHFFFAOYSA-N
MW429.62 g/mol
LogP4.81
Rot. Bonds5

About 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24630275) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID24630275
Molecular FormulaC21H27N5OS2
Molecular Weight429.62 g/mol
Exact Mass429.17
IUPAC Name2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(C(C)Sc4n[nH]c(CC5CCCC5)n4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H27N5OS2/c1-11-7-8-14-15(9-11)29-20-17(14)19(27)23-18(24-20)12(2)28-21-22-16(25-26-21)10-13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,22,25,26)(H,23,24,27)
InChIKeyNLCGQUXADSBJLQ-UHFFFAOYSA-N
XLogP4.81
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(7R)-7-methyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7932829
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7983427
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7956359
(7S)-7-methyl-2-[(1S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7587868
(7R)-7-methyl-2-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7766869
7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17493397
2-[1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24630211
[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] N,N-diethylcarbamodithioate
CID 8818833
2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24687614

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24630275) is 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)Sc4n[nH]c(CC5CCCC5)n4)[nH]c(=O)c23)C1.
What is the InChIKey of 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NLCGQUXADSBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS2/c1-11-7-8-14-15(9-11)29-20-17(14)19(27)23-18(24-20)12(2)28-21-22-16(25-26-21)10-13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,22,25,26)(H,23,24,27).
What are the key properties of 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 429.62 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24630275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).