(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

C23H22F3N5O2S — CID 29150676

IUPAC(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
SMILESCn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(OC(F)(F)F)c2)C4)cn1
InChIInChI=1S/C23H22F3N5O2S/c1-30-11-15(10-29-30)12-31-13-28-21-20(22(31)32)18-6-5-16(8-19(18)34-21)27-9-14-3-2-4-17(7-14)33-23(24,25)26/h2-4,7,10-11,13,16,27H,5-6,8-9,12H2,1H3/t16-/m0/s1
InChIKeyAHRBHPHUTQTIIP-INIZCTEOSA-N
MW489.52 g/mol
LogP3.79
Rot. Bonds6

About (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

(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 (PubChem CID 29150676) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID29150676
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name(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
SMILESCn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(OC(F)(F)F)c2)C4)cn1
InChIInChI=1S/C23H22F3N5O2S/c1-30-11-15(10-29-30)12-31-13-28-21-20(22(31)32)18-6-5-16(8-19(18)34-21)27-9-14-3-2-4-17(7-14)33-23(24,25)26/h2-4,7,10-11,13,16,27H,5-6,8-9,12H2,1H3/t16-/m0/s1
InChIKeyAHRBHPHUTQTIIP-INIZCTEOSA-N
XLogP3.79
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[(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
7-(pyrimidin-5-ylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313524
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
7-(cyclohexylmethylamino)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313518
(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26345727
CID 145071725
CID 145071725
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
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
(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)-3-[(1-methylpyrazol-4-yl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(OC(F)(F)F)c2)C4)cn1.
What is the InChIKey of (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?
The InChIKey is AHRBHPHUTQTIIP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-30-11-15(10-29-30)12-31-13-28-21-20(22(31)32)18-6-5-16(8-19(18)34-21)27-9-14-3-2-4-17(7-14)33-23(24,25)26/h2-4,7,10-11,13,16,27H,5-6,8-9,12H2,1H3/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 29150676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).