2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H20ClN3OS — CID 8585475

IUPAC2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3OS/c1-11(12-6-2-4-8-14(12)20)21-10-16-22-18(24)17-13-7-3-5-9-15(13)25-19(17)23-16/h2,4,6,8,11,21H,3,5,7,9-10H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyUVBDYOGCFAFGHJ-LLVKDONJSA-N
MW373.91 g/mol
LogP4.37
Rot. Bonds4

About 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8585475) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID8585475
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3OS/c1-11(12-6-2-4-8-14(12)20)21-10-16-22-18(24)17-13-7-3-5-9-15(13)25-19(17)23-16/h2,4,6,8,11,21H,3,5,7,9-10H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyUVBDYOGCFAFGHJ-LLVKDONJSA-N
XLogP4.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586120
10-[[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 36910908
2-[(butan-2-ylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030746
2-[[[(4-methoxyphenyl)-phenylmethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42918151
10-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40630775
2-methoxyethyl 2-[[1-(2-chlorophenyl)ethylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42914043
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13303543
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7912530
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 2714010
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
N-[1-(2,4-dichlorophenyl)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 43000045

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8585475) is 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H](NCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1Cl.
What is the InChIKey of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UVBDYOGCFAFGHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-11(12-6-2-4-8-14(12)20)21-10-16-22-18(24)17-13-7-3-5-9-15(13)25-19(17)23-16/h2,4,6,8,11,21H,3,5,7,9-10H2,1H3,(H,22,23,24)/t11-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 373.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8585475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).