(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H23F2N3O2S — CID 29085373

IUPAC(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(F)ccc1F)C3
InChIInChI=1S/C21H23F2N3O2S/c1-28-8-2-7-26-12-25-20-19(21(26)27)16-5-4-15(10-18(16)29-20)24-11-13-9-14(22)3-6-17(13)23/h3,6,9,12,15,24H,2,4-5,7-8,10-11H2,1H3/t15-/m1/s1
InChIKeyBAFSZUABCIFNCY-OAHLLOKOSA-N
MW419.50 g/mol
LogP3.42
Rot. Bonds7

About (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 29085373) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID29085373
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(F)ccc1F)C3
InChIInChI=1S/C21H23F2N3O2S/c1-28-8-2-7-26-12-25-20-19(21(26)27)16-5-4-15(10-18(16)29-20)24-11-13-9-14(22)3-6-17(13)23/h3,6,9,12,15,24H,2,4-5,7-8,10-11H2,1H3/t15-/m1/s1
InChIKeyBAFSZUABCIFNCY-OAHLLOKOSA-N
XLogP3.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-7-[(4-fluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26339342
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051
(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26340338
(7S)-7-(cyclopropylmethylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42499025
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
7-[(3,5-difluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45173938
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
3-[(3-fluorophenyl)methyl]-7-[(1-methylimidazol-2-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126462683
3-butyl-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45213483
(7R)-3-(pyridin-4-ylmethyl)-7-[(3,4,5-trifluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25364965
3-(3-propan-2-yloxypropyl)-7-(prop-2-enylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56918014
(7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708673

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 29085373) is (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(F)ccc1F)C3.
What is the InChIKey of (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BAFSZUABCIFNCY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-28-8-2-7-26-12-25-20-19(21(26)27)16-5-4-15(10-18(16)29-20)24-11-13-9-14(22)3-6-17(13)23/h3,6,9,12,15,24H,2,4-5,7-8,10-11H2,1H3/t15-/m1/s1.
What are the key properties of (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 419.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29085373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).