4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide

C14H15BrN4O2S — CID 1137537

IUPAC4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1
InChIInChI=1S/C14H15BrN4O2S/c1-19-6-8(15)11(18-19)13(21)17-14-10(12(16)20)7-4-2-3-5-9(7)22-14/h6H,2-5H2,1H3,(H2,16,20)(H,17,21)
InChIKeyDUGOGEWWNSAWLB-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.47
Rot. Bonds3

About 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide

4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 1137537) has the molecular formula C14H15BrN4O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID1137537
Molecular FormulaC14H15BrN4O2S
Molecular Weight383.27 g/mol
Exact Mass382.01
IUPAC Name4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1
InChIInChI=1S/C14H15BrN4O2S/c1-19-6-8(15)11(18-19)13(21)17-14-10(12(16)20)7-4-2-3-5-9(7)22-14/h6H,2-5H2,1H3,(H2,16,20)(H,17,21)
InChIKeyDUGOGEWWNSAWLB-UHFFFAOYSA-N
XLogP2.47
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpyrazole-3-carboxamide
CID 1222099
2-[({4-[(Ethylamino)methyl]-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 24967783
2-[({3-Tert-Butyl-4-[(Methylamino)methyl]-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46870038
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-bromo-1-methyl-1H-pyrazole-3-carboxamide
CID 1028457
4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 1314887
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-bromo-1-ethyl-1H-pyrazole-5-carboxamide
CID 2056596
2-[2-(3-Tert-butyl-4-dimethylaminomethylpyrazol-1-yl)-acetylamino]-4,5,6,7-tetrahydro benzo[b]thiophene-3-carboxamide
CID 24967422
2-[[2-[4-(Methylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 49800187
2-[[2-[4-(Aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52941496
2-[[2-[4-(Azetidin-1-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52942855
2-(2-(3-tert-butyl-4-((ethylamino)methyl)-1H-pyrazol-1-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 52943768
2-[[2-[4-[(Cyclopropylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52946415

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide (CID 1137537) is 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1.
What is the InChIKey of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is DUGOGEWWNSAWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2S/c1-19-6-8(15)11(18-19)13(21)17-14-10(12(16)20)7-4-2-3-5-9(7)22-14/h6H,2-5H2,1H3,(H2,16,20)(H,17,21).
What are the key properties of 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 383.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1137537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).