N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C21H21Cl2N3O2S — CID 27873272

IUPACN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESC[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O2S/c1-12(13-6-7-15(22)16(23)10-13)25-18(27)8-9-26-11-24-20-19(21(26)28)14-4-2-3-5-17(14)29-20/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyWSWQECGJZGOJOQ-GFCCVEGCSA-N
MW450.39 g/mol
LogP4.91
Rot. Bonds5

About N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 27873272) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID27873272
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESC[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O2S/c1-12(13-6-7-15(22)16(23)10-13)25-18(27)8-9-26-11-24-20-19(21(26)28)14-4-2-3-5-17(14)29-20/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyWSWQECGJZGOJOQ-GFCCVEGCSA-N
XLogP4.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[1-(3,4-dichlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24624748
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
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629474
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8943585
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
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682
N-[1-(4-bromophenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772932
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of 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) is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is C[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is WSWQECGJZGOJOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-12(13-6-7-15(22)16(23)10-13)25-18(27)8-9-26-11-24-20-19(21(26)28)14-4-2-3-5-17(14)29-20/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,27)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 450.39 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 27873272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).