(7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H29N3O2S — CID 93194607

IUPAC(7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)c1ccccc1
InChIInChI=1S/C23H29N3O2S/c1-3-11-26(13-18(27)16-7-5-4-6-8-16)14-20-24-22(28)21-17-10-9-15(2)12-19(17)29-23(21)25-20/h4-8,15,18,27H,3,9-14H2,1-2H3,(H,24,25,28)/t15-,18-/m0/s1
InChIKeyKOUAIDBBZCSZFF-YJBOKZPZSA-N
MW411.57 g/mol
LogP4.05
Rot. Bonds7

About (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 93194607) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID93194607
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)c1ccccc1
InChIInChI=1S/C23H29N3O2S/c1-3-11-26(13-18(27)16-7-5-4-6-8-16)14-20-24-22(28)21-17-10-9-15(2)12-19(17)29-23(21)25-20/h4-8,15,18,27H,3,9-14H2,1-2H3,(H,24,25,28)/t15-,18-/m0/s1
InChIKeyKOUAIDBBZCSZFF-YJBOKZPZSA-N
XLogP4.05
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-2-[[[(2S)-2-hydroxypropyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98630196
(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99730244
(7R)-2-[[benzyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194580
(7S)-2-[[ethyl-[(2R)-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93196247
2-[[ethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46018051
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016363
2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839461
(7S)-2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-prop-2-enylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99728231
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46018876
(7R)-2-[[cyclopropyl-[(2R)-3-ethoxy-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194604
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000
(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194633

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 93194607) is (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)c1ccccc1.
What is the InChIKey of (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KOUAIDBBZCSZFF-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-3-11-26(13-18(27)16-7-5-4-6-8-16)14-20-24-22(28)21-17-10-9-15(2)12-19(17)29-23(21)25-20/h4-8,15,18,27H,3,9-14H2,1-2H3,(H,24,25,28)/t15-,18-/m0/s1.
What are the key properties of (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 411.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[[(2R)-2-hydroxy-2-phenylethyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93194607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).