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

C26H25F2N3O2S — CID 45204051

IUPAC7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CCn1cnc2sc3c(c2c1=O)CCC(NCc1ccc(F)c(F)c1)C3
InChIInChI=1S/C26H25F2N3O2S/c1-33-22-5-3-2-4-17(22)10-11-31-15-30-25-24(26(31)32)19-8-7-18(13-23(19)34-25)29-14-16-6-9-20(27)21(28)12-16/h2-6,9,12,15,18,29H,7-8,10-11,13-14H2,1H3
InChIKeyTZJCSXMTGXOLLW-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.63
Rot. Bonds7

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

7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45204051) has the molecular formula C26H25F2N3O2S and a molecular weight of 481.57 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45204051
Molecular FormulaC26H25F2N3O2S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CCn1cnc2sc3c(c2c1=O)CCC(NCc1ccc(F)c(F)c1)C3
InChIInChI=1S/C26H25F2N3O2S/c1-33-22-5-3-2-4-17(22)10-11-31-15-30-25-24(26(31)32)19-8-7-18(13-23(19)34-25)29-14-16-6-9-20(27)21(28)12-16/h2-6,9,12,15,18,29H,7-8,10-11,13-14H2,1H3
InChIKeyTZJCSXMTGXOLLW-UHFFFAOYSA-N
XLogP4.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29085373
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
(7S)-7-[(4-fluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26339342
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
(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-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45182224
7-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246237
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
(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-[2-(2-chlorophenyl)ethyl]-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45194193

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCC(NCc1ccc(F)c(F)c1)C3.
What is the InChIKey of 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is TZJCSXMTGXOLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2S/c1-33-22-5-3-2-4-17(22)10-11-31-15-30-25-24(26(31)32)19-8-7-18(13-23(19)34-25)29-14-16-6-9-20(27)21(28)12-16/h2-6,9,12,15,18,29H,7-8,10-11,13-14H2,1H3.
What are the key properties of 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 481.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45204051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).