5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide

C18H20N6O3S — CID 166198619

IUPAC5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C18H20N6O3S/c1-8-14(15(16(19)26)24-23-8)22-12(25)7-6-11-20-17(27)13-9-4-2-3-5-10(9)28-18(13)21-11/h2-7H2,1H3,(H2,19,26)(H,22,25)(H,23,24)(H,20,21,27)
InChIKeyYWTQIDOXPLTSST-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.57
Rot. Bonds5

About 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide

5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide (PubChem CID 166198619) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide
PubChem CID166198619
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C18H20N6O3S/c1-8-14(15(16(19)26)24-23-8)22-12(25)7-6-11-20-17(27)13-9-4-2-3-5-10(9)28-18(13)21-11/h2-7H2,1H3,(H2,19,26)(H,22,25)(H,23,24)(H,20,21,27)
InChIKeyYWTQIDOXPLTSST-UHFFFAOYSA-N
XLogP1.57
TPSA146.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide
CID 167973677
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166184963
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 166206068
N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 166209436
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24667955

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide (CID 166198619) is 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(N)=O)c1NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide?
The InChIKey is YWTQIDOXPLTSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-8-14(15(16(19)26)24-23-8)22-12(25)7-6-11-20-17(27)13-9-4-2-3-5-10(9)28-18(13)21-11/h2-7H2,1H3,(H2,19,26)(H,22,25)(H,23,24)(H,20,21,27).
What are the key properties of 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide?
5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 166198619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).