3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C22H29N5O4S — CID 11271123

IUPAC3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OC3CCC(C(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C22H29N5O4S/c1-22(2,3)12-6-8-13(9-7-12)31-18-14-10-15(29-4)16(30-5)11-17(14)32-19(18)20(28)23-21-24-26-27-25-21/h10-13H,6-9H2,1-5H3,(H2,23,24,25,26,27,28)
InChIKeyDNALBBLOLXAKIV-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.67
Rot. Bonds6

About 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 11271123) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID11271123
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OC3CCC(C(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C22H29N5O4S/c1-22(2,3)12-6-8-13(9-7-12)31-18-14-10-15(29-4)16(30-5)11-17(14)32-19(18)20(28)23-21-24-26-27-25-21/h10-13H,6-9H2,1-5H3,(H2,23,24,25,26,27,28)
InChIKeyDNALBBLOLXAKIV-UHFFFAOYSA-N
XLogP4.67
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

CI-959
CID 13961743
CI-959 free acid
CID 159289
6-methoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961670
5,6-dimethoxy-3-propan-2-yloxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673592
5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673598
5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673599
5-methoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673576
3,5-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961672
3-ethoxy-5-methoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961673
5-methoxy-3-[(2-methylpropan-2-yl)oxy]-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 13961681
5-methoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673571
3-(1-methylethoxy)-5-(phenylmethoxy)-N-1H-tetrazol-5-yl-benzo[b]thiophene-2carboxamide
CID 14673596

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 11271123) is 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OC3CCC(C(C)(C)C)CC3)c2cc1OC.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is DNALBBLOLXAKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-22(2,3)12-6-8-13(9-7-12)31-18-14-10-15(29-4)16(30-5)11-17(14)32-19(18)20(28)23-21-24-26-27-25-21/h10-13H,6-9H2,1-5H3,(H2,23,24,25,26,27,28).
What are the key properties of 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)oxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11271123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).