1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine

C38H47NS — CID 172542880

IUPAC1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)CC(CC(C)C)(CC(C)C)c1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C38H47NS/c1-24(2)21-38(22-25(3)4,23-26(5)6)29-14-15-31-32-16-17-39-35(36(32)40-34(31)20-29)28-18-27-12-10-11-13-30(27)33(19-28)37(7,8)9/h10-20,24-26H,21-23H2,1-9H3
InChIKeyFKHOSHVETOCASU-UHFFFAOYSA-N
MW549.87 g/mol
LogP11.94
Rot. Bonds8

About 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 172542880) has the molecular formula C38H47NS and a molecular weight of 549.87 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID172542880
Molecular FormulaC38H47NS
Molecular Weight549.87 g/mol
Exact Mass549.34
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)CC(CC(C)C)(CC(C)C)c1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C38H47NS/c1-24(2)21-38(22-25(3)4,23-26(5)6)29-14-15-31-32-16-17-39-35(36(32)40-34(31)20-29)28-18-27-12-10-11-13-30(27)33(19-28)37(7,8)9/h10-20,24-26H,21-23H2,1-9H3
InChIKeyFKHOSHVETOCASU-UHFFFAOYSA-N
XLogP11.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
7-(4-tert-butylnaphthalen-2-yl)-2-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-3-methylthieno[2,3-c]pyridine
CID 172542957
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
7-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine
CID 163485977
7-(4-tert-butylnaphthalen-2-yl)-2-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-3-methylthieno[2,3-c]pyridine
CID 163863699

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine (CID 172542880) is 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine is CC(C)CC(CC(C)C)(CC(C)C)c1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is FKHOSHVETOCASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NS/c1-24(2)21-38(22-25(3)4,23-26(5)6)29-14-15-31-32-16-17-39-35(36(32)40-34(31)20-29)28-18-27-12-10-11-13-30(27)33(19-28)37(7,8)9/h10-20,24-26H,21-23H2,1-9H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 549.87 g/mol, XLogP of 11.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 172542880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).