2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H18N4OS3 — CID 133425587

IUPAC2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(Sc2nc(C3CC3)ns2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H18N4OS3/c1-2-21-15(22)12-10-5-3-4-6-11(10)23-14(12)19-16(21)24-17-18-13(20-25-17)9-7-8-9/h9H,2-8H2,1H3
InChIKeyKFJAMFWIWIYOLA-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.24
Rot. Bonds4

About 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 133425587) has the molecular formula C17H18N4OS3 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID133425587
Molecular FormulaC17H18N4OS3
Molecular Weight390.56 g/mol
Exact Mass390.06
IUPAC Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(Sc2nc(C3CC3)ns2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H18N4OS3/c1-2-21-15(22)12-10-5-3-4-6-11(10)23-14(12)19-16(21)24-17-18-13(20-25-17)9-7-8-9/h9H,2-8H2,1H3
InChIKeyKFJAMFWIWIYOLA-UHFFFAOYSA-N
XLogP4.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425815
3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425445
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2529889
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 78279307
(2S)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2529941
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7428770
3-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1051704
(2S)-N-carbamoyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2639806
3-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78670233
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425585

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 133425587) is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(Sc2nc(C3CC3)ns2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KFJAMFWIWIYOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS3/c1-2-21-15(22)12-10-5-3-4-6-11(10)23-14(12)19-16(21)24-17-18-13(20-25-17)9-7-8-9/h9H,2-8H2,1H3.
What are the key properties of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 390.56 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 133425587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).