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

C19H22N6O3S — CID 167973677

IUPAC1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C(N)=O)n1
InChIInChI=1S/C19H22N6O3S/c1-2-25-9-11(16(24-25)17(20)27)21-14(26)8-7-13-22-18(28)15-10-5-3-4-6-12(10)29-19(15)23-13/h9H,2-8H2,1H3,(H2,20,27)(H,21,26)(H,22,23,28)
InChIKeyPOFLHBBPSKURSA-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.75
Rot. Bonds6

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

1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide (PubChem CID 167973677) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide
PubChem CID167973677
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C(N)=O)n1
InChIInChI=1S/C19H22N6O3S/c1-2-25-9-11(16(24-25)17(20)27)21-14(26)8-7-13-22-18(28)15-10-5-3-4-6-12(10)29-19(15)23-13/h9H,2-8H2,1H3,(H2,20,27)(H,21,26)(H,22,23,28)
InChIKeyPOFLHBBPSKURSA-UHFFFAOYSA-N
XLogP1.75
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-(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-(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-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
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
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
N-(3-chloro-4-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901313
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 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide?
The IUPAC name of 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) is 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide is CCn1cc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C(N)=O)n1.
What is the InChIKey of 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide?
The InChIKey is POFLHBBPSKURSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-2-25-9-11(16(24-25)17(20)27)21-14(26)8-7-13-22-18(28)15-10-5-3-4-6-12(10)29-19(15)23-13/h9H,2-8H2,1H3,(H2,20,27)(H,21,26)(H,22,23,28).
What are the key properties of 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide?
1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]pyrazole-3-carboxamide is sourced from PubChem (CID 167973677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).