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

C25H27N5O3S — CID 32826304

IUPACN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccccc1[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1nccn1C
InChIInChI=1S/C25H27N5O3S/c1-29-14-12-26-23(29)22(16-7-3-5-9-18(16)33-2)28-20(31)11-13-30-15-27-24-21(25(30)32)17-8-4-6-10-19(17)34-24/h3,5,7,9,12,14-15,22H,4,6,8,10-11,13H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyGBEGTFRBJFHAFX-QFIPXVFZSA-N
MW477.59 g/mol
LogP3.37
Rot. Bonds7

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

N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 32826304) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID32826304
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCOc1ccccc1[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1nccn1C
InChIInChI=1S/C25H27N5O3S/c1-29-14-12-26-23(29)22(16-7-3-5-9-18(16)33-2)28-20(31)11-13-30-15-27-24-21(25(30)32)17-8-4-6-10-19(17)34-24/h3,5,7,9,12,14-15,22H,4,6,8,10-11,13H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyGBEGTFRBJFHAFX-QFIPXVFZSA-N
XLogP3.37
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46673552
N-[1-(2-methoxyphenyl)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 112772958
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55654364
N-(2,5-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17493210
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-[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
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27007260
(2-bromo-3-pyridinyl) 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 60581661
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
2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylpropanamide
CID 46529233
N-(2-methylsulfanylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanamide
CID 55482439

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 32826304) is N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is COc1ccccc1[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1nccn1C.
What is the InChIKey of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is GBEGTFRBJFHAFX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-29-14-12-26-23(29)22(16-7-3-5-9-18(16)33-2)28-20(31)11-13-30-15-27-24-21(25(30)32)17-8-4-6-10-19(17)34-24/h3,5,7,9,12,14-15,22H,4,6,8,10-11,13H2,1-2H3,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 477.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 32826304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).