(7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H28N6OS2 — CID 25477793

IUPAC(7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2nnnn2C2CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C21H28N6OS2/c1-12(2)8-9-26-20(28)18-15-7-4-13(3)10-16(15)30-19(18)22-21(26)29-11-17-23-24-25-27(17)14-5-6-14/h12-14H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyKMJGPQGSSNEYES-ZDUSSCGKSA-N
MW444.63 g/mol
LogP4.24
Rot. Bonds7

About (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 25477793) has the molecular formula C21H28N6OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID25477793
Molecular FormulaC21H28N6OS2
Molecular Weight444.63 g/mol
Exact Mass444.18
IUPAC Name(7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)CCn1c(SCc2nnnn2C2CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3
InChIInChI=1S/C21H28N6OS2/c1-12(2)8-9-26-20(28)18-15-7-4-13(3)10-16(15)30-19(18)22-21(26)29-11-17-23-24-25-27(17)14-5-6-14/h12-14H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyKMJGPQGSSNEYES-ZDUSSCGKSA-N
XLogP4.24
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(7S)-7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7537168
(7S)-3-ethyl-7-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27713659
N-(cyanomethyl)-2-[[7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 56570716
7-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42891038
7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4117531
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7420360
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
(7R)-3-ethyl-7-methyl-2-(2-methylsulfanylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7420434
2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7896316
N-cyclopropyl-2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7896346
2-[[(7R)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2580803
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577744

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 25477793) is (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)CCn1c(SCc2nnnn2C2CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3.
What is the InChIKey of (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KMJGPQGSSNEYES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N6OS2/c1-12(2)8-9-26-20(28)18-15-7-4-13(3)10-16(15)30-19(18)22-21(26)29-11-17-23-24-25-27(17)14-5-6-14/h12-14H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 444.63 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25477793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).