N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C22H24ClN3O2S — CID 41490403

IUPACN-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2S/c1-2-17(14-7-9-15(23)10-8-14)25-19(27)11-12-26-13-24-21-20(22(26)28)16-5-3-4-6-18(16)29-21/h7-10,13,17H,2-6,11-12H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyHGCQGQAQDZKPNK-KRWDZBQOSA-N
MW429.97 g/mol
LogP4.65
Rot. Bonds6

About N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 41490403) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID41490403
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC NameN-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2S/c1-2-17(14-7-9-15(23)10-8-14)25-19(27)11-12-26-13-24-21-20(22(26)28)16-5-3-4-6-18(16)29-21/h7-10,13,17H,2-6,11-12H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyHGCQGQAQDZKPNK-KRWDZBQOSA-N
XLogP4.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27873272
N-[(1R)-1-(4-methylphenyl)propyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630154
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylpropanamide
CID 46529233
N-(3-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 25478508
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55797903
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554
4-chloro-2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylbenzamide
CID 55895738
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 41490403) is N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CC[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is HGCQGQAQDZKPNK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-2-17(14-7-9-15(23)10-8-14)25-19(27)11-12-26-13-24-21-20(22(26)28)16-5-3-4-6-18(16)29-21/h7-10,13,17H,2-6,11-12H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 429.97 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 41490403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).