butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H20IN3O3S — CID 19479853

IUPACbutan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2[nH]ncc2I)sc2c1CCCC2
InChIInChI=1S/C17H20IN3O3S/c1-3-9(2)24-17(23)13-10-6-4-5-7-12(10)25-16(13)20-15(22)14-11(18)8-19-21-14/h8-9H,3-7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyYUVYMUVWNZHGHB-UHFFFAOYSA-N
MW473.34 g/mol
LogP4.16
Rot. Bonds5

About butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19479853) has the molecular formula C17H20IN3O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19479853
Molecular FormulaC17H20IN3O3S
Molecular Weight473.34 g/mol
Exact Mass473.03
IUPAC Namebutan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)OC(=O)c1c(NC(=O)c2[nH]ncc2I)sc2c1CCCC2
InChIInChI=1S/C17H20IN3O3S/c1-3-9(2)24-17(23)13-10-6-4-5-7-12(10)25-16(13)20-15(22)14-11(18)8-19-21-14/h8-9H,3-7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyYUVYMUVWNZHGHB-UHFFFAOYSA-N
XLogP4.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19476107
butan-2-yl 2-[(1-methylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19474552
butan-2-yl 2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19473971
2-[4-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500569
butan-2-yl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19279632
(1R,2S,3R,4S)-3-[[3-[(2S)-butan-2-yl]oxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100748938
butan-2-yl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477514
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907
[(2R)-butan-2-yl] 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 993237
butan-2-yl 2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19463084
2-[2-[(3-butan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485462
[(2S)-butan-2-yl] 2-[[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29092253

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19479853) is butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2[nH]ncc2I)sc2c1CCCC2.
What is the InChIKey of butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YUVYMUVWNZHGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O3S/c1-3-9(2)24-17(23)13-10-6-4-5-7-12(10)25-16(13)20-15(22)14-11(18)8-19-21-14/h8-9H,3-7H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 473.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(4-iodo-1H-pyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19479853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).