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

C18H23BrN4O2S — CID 17026802

IUPAC4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C18H23BrN4O2S/c1-18(2,3)9-5-6-10-12(7-9)26-17(13(10)15(20)24)21-16(25)14-11(19)8-23(4)22-14/h8-9H,5-7H2,1-4H3,(H2,20,24)(H,21,25)
InChIKeyZCCNRLMVRFWDGN-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.75
Rot. Bonds3

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

4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 17026802) has the molecular formula C18H23BrN4O2S and a molecular weight of 439.38 g/mol. Its IUPAC name is 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID17026802
Molecular FormulaC18H23BrN4O2S
Molecular Weight439.38 g/mol
Exact Mass438.07
IUPAC Name4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)n1
InChIInChI=1S/C18H23BrN4O2S/c1-18(2,3)9-5-6-10-12(7-9)26-17(13(10)15(20)24)21-16(25)14-11(19)8-23(4)22-14/h8-9H,5-7H2,1-4H3,(H2,20,24)(H,21,25)
InChIKeyZCCNRLMVRFWDGN-UHFFFAOYSA-N
XLogP3.75
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
CID 1000913
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
4-bromo-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 4866530
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
6-tert-butyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5154373
6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5014259
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylfuran-3-carboxamide
CID 2862413
4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4609204
6-tert-butyl-2-[(2,2-diphenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3514984
6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3569363
3-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4649656
6-tert-butyl-2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4695051

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide (CID 17026802) is 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(6-tert-butyl-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)CCC(C(C)(C)C)C3)n1.
What is the InChIKey of 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is ZCCNRLMVRFWDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2S/c1-18(2,3)9-5-6-10-12(7-9)26-17(13(10)15(20)24)21-16(25)14-11(19)8-23(4)22-14/h8-9H,5-7H2,1-4H3,(H2,20,24)(H,21,25).
What are the key properties of 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide?
4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 439.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 17026802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).