2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H27N5OS — CID 18281529

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnnn2C(C)(C)C)c(C)n1-c1ccc2c(c1)CCC2
InChIInChI=1S/C22H27N5OS/c1-14-11-19(20(28)13-29-21-23-24-25-27(21)22(3,4)5)15(2)26(14)18-10-9-16-7-6-8-17(16)12-18/h9-12H,6-8,13H2,1-5H3
InChIKeyXXGRYUYINMQEFC-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.30
Rot. Bonds5

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 18281529) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID18281529
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnnn2C(C)(C)C)c(C)n1-c1ccc2c(c1)CCC2
InChIInChI=1S/C22H27N5OS/c1-14-11-19(20(28)13-29-21-23-24-25-27(21)22(3,4)5)15(2)26(14)18-10-9-16-7-6-8-17(16)12-18/h9-12H,6-8,13H2,1-5H3
InChIKeyXXGRYUYINMQEFC-UHFFFAOYSA-N
XLogP4.30
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 46825680
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4036289
1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 41243065
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3463439
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656714
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 46639134
ethyl 2-[2,5-dimethyl-3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1194315
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 56525701
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819180
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3904300
N'-[2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetyl]-2-methylpropanehydrazide
CID 3229015

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 18281529) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnnn2C(C)(C)C)c(C)n1-c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XXGRYUYINMQEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-14-11-19(20(28)13-29-21-23-24-25-27(21)22(3,4)5)15(2)26(14)18-10-9-16-7-6-8-17(16)12-18/h9-12H,6-8,13H2,1-5H3.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 409.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 18281529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).