3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H25N3OS — CID 82030762

IUPAC3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CNC(C)C)n(C4CC4)c(=O)c23)C1
InChIInChI=1S/C18H25N3OS/c1-10(2)19-9-15-20-17-16(18(22)21(15)12-5-6-12)13-7-4-11(3)8-14(13)23-17/h10-12,19H,4-9H2,1-3H3
InChIKeyCOSAOKSZIGOTOJ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.42
Rot. Bonds4

About 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 82030762) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID82030762
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CNC(C)C)n(C4CC4)c(=O)c23)C1
InChIInChI=1S/C18H25N3OS/c1-10(2)19-9-15-20-17-16(18(22)21(15)12-5-6-12)13-7-4-11(3)8-14(13)23-17/h10-12,19H,4-9H2,1-3H3
InChIKeyCOSAOKSZIGOTOJ-UHFFFAOYSA-N
XLogP3.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(butan-2-ylamino)methyl]-3-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030749
3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39148539
11-cyclopropyl-10-[(prop-2-enylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39147192
(7R)-2-hydrazinyl-3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 750278
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
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-[(2R)-butan-2-yl]-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7993041
3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 2944829
(7R)-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733644
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 46817887
7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4117531
(7R)-3-ethyl-7-methyl-2-(2-methylsulfanylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7420434

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 82030762) is 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(CNC(C)C)n(C4CC4)c(=O)c23)C1.
What is the InChIKey of 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is COSAOKSZIGOTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-10(2)19-9-15-20-17-16(18(22)21(15)12-5-6-12)13-7-4-11(3)8-14(13)23-17/h10-12,19H,4-9H2,1-3H3.
What are the key properties of 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 331.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82030762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).