(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H27FN4O2S — CID 26340338

IUPAC(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1ccccc1F)CC3
InChIInChI=1S/C23H27FN4O2S/c24-19-4-2-1-3-16(19)14-25-17-5-6-18-20(13-17)31-22-21(18)23(29)28(15-26-22)8-7-27-9-11-30-12-10-27/h1-4,15,17,25H,5-14H2/t17-/m0/s1
InChIKeyGMXQRPLBINJBKE-KRWDZBQOSA-N
MW442.56 g/mol
LogP2.58
Rot. Bonds6

About (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26340338) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID26340338
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1ccccc1F)CC3
InChIInChI=1S/C23H27FN4O2S/c24-19-4-2-1-3-16(19)14-25-17-5-6-18-20(13-17)31-22-21(18)23(29)28(15-26-22)8-7-27-9-11-30-12-10-27/h1-4,15,17,25H,5-14H2/t17-/m0/s1
InChIKeyGMXQRPLBINJBKE-KRWDZBQOSA-N
XLogP2.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-fluorophenyl)ethylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118756972
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-[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-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051
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
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-(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-chlorophenyl)methyl]-7-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45195377
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1CCN1CCOCC1)C[C@@H](NCc1ccccc1F)CC3.
What is the InChIKey of (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GMXQRPLBINJBKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c24-19-4-2-1-3-16(19)14-25-17-5-6-18-20(13-17)31-22-21(18)23(29)28(15-26-22)8-7-27-9-11-30-12-10-27/h1-4,15,17,25H,5-14H2/t17-/m0/s1.
What are the key properties of (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 442.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26340338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).