(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H22F3N3OS — CID 26345727

IUPAC(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NCC1CC1)CC3
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)15-3-1-2-14(8-15)11-28-12-27-20-19(21(28)29)17-7-6-16(9-18(17)30-20)26-10-13-4-5-13/h1-3,8,12-13,16,26H,4-7,9-11H2/t16-/m0/s1
InChIKeyJMNDODPLJUESJX-INIZCTEOSA-N
MW433.50 g/mol
LogP4.38
Rot. Bonds5

About (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26345727) has the molecular formula C22H22F3N3OS and a molecular weight of 433.50 g/mol. Its IUPAC name is (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID26345727
Molecular FormulaC22H22F3N3OS
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NCC1CC1)CC3
InChIInChI=1S/C22H22F3N3OS/c23-22(24,25)15-3-1-2-14(8-15)11-28-12-27-20-19(21(28)29)17-7-6-16(9-18(17)30-20)26-10-13-4-5-13/h1-3,8,12-13,16,26H,4-7,9-11H2/t16-/m0/s1
InChIKeyJMNDODPLJUESJX-INIZCTEOSA-N
XLogP4.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(pyrimidin-5-ylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313524
(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30854432
7-(3-propan-2-yloxypropylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246034
7-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45249055
(7S)-7-(cyclopropylmethylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42499025
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
(7S)-3-[(1-methylpyrazol-4-yl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29150676
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
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729614
7-methyl-3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46817837
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-[(2,6-difluorophenyl)methylamino]-3-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30852634

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26345727) is (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NCC1CC1)CC3.
What is the InChIKey of (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JMNDODPLJUESJX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N3OS/c23-22(24,25)15-3-1-2-14(8-15)11-28-12-27-20-19(21(28)29)17-7-6-16(9-18(17)30-20)26-10-13-4-5-13/h1-3,8,12-13,16,26H,4-7,9-11H2/t16-/m0/s1.
What are the key properties of (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 433.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).