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

C23H22F2N4OS2 — CID 45251108

IUPAC7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(C(C)n2cnc3sc4c(c3c2=O)CCC(NCc2cccc(F)c2F)C4)cs1
InChIInChI=1S/C23H22F2N4OS2/c1-12(18-10-31-13(2)28-18)29-11-27-22-20(23(29)30)16-7-6-15(8-19(16)32-22)26-9-14-4-3-5-17(24)21(14)25/h3-5,10-12,15,26H,6-9H2,1-2H3
InChIKeyBKOOYECFSSWCEX-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.76
Rot. Bonds5

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

7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45251108) has the molecular formula C23H22F2N4OS2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45251108
Molecular FormulaC23H22F2N4OS2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(C(C)n2cnc3sc4c(c3c2=O)CCC(NCc2cccc(F)c2F)C4)cs1
InChIInChI=1S/C23H22F2N4OS2/c1-12(18-10-31-13(2)28-18)29-11-27-22-20(23(29)30)16-7-6-15(8-19(16)32-22)26-9-14-4-3-5-17(24)21(14)25/h3-5,10-12,15,26H,6-9H2,1-2H3
InChIKeyBKOOYECFSSWCEX-UHFFFAOYSA-N
XLogP4.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45185742
(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28954704
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
(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
3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313619
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
3-[2-(2-fluorophenyl)ethyl]-7-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56852724
(7R)-7-[(2,5-difluorophenyl)methylamino]-3-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29085373
7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755980
(7S)-7-[(2,6-difluorophenyl)methylamino]-3-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30852634
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45251108) is 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc(C(C)n2cnc3sc4c(c3c2=O)CCC(NCc2cccc(F)c2F)C4)cs1.
What is the InChIKey of 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BKOOYECFSSWCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4OS2/c1-12(18-10-31-13(2)28-18)29-11-27-22-20(23(29)30)16-7-6-15(8-19(16)32-22)26-9-14-4-3-5-17(24)21(14)25/h3-5,10-12,15,26H,6-9H2,1-2H3.
What are the key properties of 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 472.59 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45251108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).