N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide

C20H19FN4O3S — CID 4773992

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccn(COc3ccccc3F)n2)sc2c1CCCC2
InChIInChI=1S/C20H19FN4O3S/c21-13-6-2-3-7-15(13)28-11-25-10-9-14(24-25)19(27)23-20-17(18(22)26)12-5-1-4-8-16(12)29-20/h2-3,6-7,9-10H,1,4-5,8,11H2,(H2,22,26)(H,23,27)
InChIKeyOHEMGHZJEJJTHY-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.35
Rot. Bonds6

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 4773992) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID4773992
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccn(COc3ccccc3F)n2)sc2c1CCCC2
InChIInChI=1S/C20H19FN4O3S/c21-13-6-2-3-7-15(13)28-11-25-10-9-14(24-25)19(27)23-20-17(18(22)26)12-5-1-4-8-16(12)29-20/h2-3,6-7,9-10H,1,4-5,8,11H2,(H2,22,26)(H,23,27)
InChIKeyOHEMGHZJEJJTHY-UHFFFAOYSA-N
XLogP3.35
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
N-[3-cyano-4-(4-methoxyphenyl)-5-methyl-2-thiophenyl]-2-methyl-3-pyrazolecarboxamide
CID 994824
7-(1-(2-fluoro-4-methoxybenzyl)piperidin-3-yl)-2-ureido-5,7-dihydro-4H-thieno[2,3-e]indazole-3-carboxamide
CID 53321249
N-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-1-methylpyrazole-3-carboxamide
CID 71818589
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(pyrazol-1-ylmethoxy)benzamide
CID 76328796
ethyl 2-(1-methyl-1H-pyrazole-5-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 831280
methyl 2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 44116447
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-5-methylthiophene-2-carboxamide
CID 91892682
methyl 6-tert-butyl-2-({[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4773425
Methyl 2-[({1-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-YL}carbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 4773920
N-[3-(4-methoxyphenyl)thiophen-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 18925398
2-{1-[2-(4-Methoxy-phenyl)-ethyl]-1H-pyrazol-3-yl}-4-methyl-thiazole-5-carboxylic acid 4-fluoro-benzylamide
CID 24955769

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide (CID 4773992) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide is NC(=O)c1c(NC(=O)c2ccn(COc3ccccc3F)n2)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is OHEMGHZJEJJTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c21-13-6-2-3-7-15(13)28-11-25-10-9-14(24-25)19(27)23-20-17(18(22)26)12-5-1-4-8-16(12)29-20/h2-3,6-7,9-10H,1,4-5,8,11H2,(H2,22,26)(H,23,27).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4773992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).