[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate

C31H39N5O2S2 — CID 68535726

IUPAC[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCc1cc(SC(CC(C)(C)C)c2ccc(OC(=O)NCc3nn[nH]n3)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H39N5O2S2/c1-19-15-23(16-20(2)28(19)21-9-11-22(12-10-21)31(6,7)8)39-25(17-30(3,4)5)24-13-14-27(40-24)38-29(37)32-18-26-33-35-36-34-26/h9-16,25H,17-18H2,1-8H3,(H,32,37)(H,33,34,35,36)
InChIKeyBEHDCNCYAXGDNT-UHFFFAOYSA-N
MW577.82 g/mol
LogP8.40
Rot. Bonds8

About [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate

[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate (PubChem CID 68535726) has the molecular formula C31H39N5O2S2 and a molecular weight of 577.82 g/mol. Its IUPAC name is [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
PubChem CID68535726
Molecular FormulaC31H39N5O2S2
Molecular Weight577.82 g/mol
Exact Mass577.25
IUPAC Name[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCc1cc(SC(CC(C)(C)C)c2ccc(OC(=O)NCc3nn[nH]n3)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H39N5O2S2/c1-19-15-23(16-20(2)28(19)21-9-11-22(12-10-21)31(6,7)8)39-25(17-30(3,4)5)24-13-14-27(40-24)38-29(37)32-18-26-33-35-36-34-26/h9-16,25H,17-18H2,1-8H3,(H,32,37)(H,33,34,35,36)
InChIKeyBEHDCNCYAXGDNT-UHFFFAOYSA-N
XLogP8.40
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.82
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The IUPAC name of [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate (CID 68535726) is [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate.
What is the SMILES notation for [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The canonical SMILES for [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate is Cc1cc(SC(CC(C)(C)C)c2ccc(OC(=O)NCc3nn[nH]n3)s2)cc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The InChIKey is BEHDCNCYAXGDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2S2/c1-19-15-23(16-20(2)28(19)21-9-11-22(12-10-21)31(6,7)8)39-25(17-30(3,4)5)24-13-14-27(40-24)38-29(37)32-18-26-33-35-36-34-26/h9-16,25H,17-18H2,1-8H3,(H,32,37)(H,33,34,35,36).
What are the key properties of [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate has a molecular weight of 577.82 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-3,3-dimethylbutyl]thiophen-2-yl] N-(2H-tetrazol-5-ylmethyl)carbamate is sourced from PubChem (CID 68535726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).