4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine

C32H36N2S2 — CID 170543744

IUPAC4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine
SMILESCc1cc(CC(C)(C)C)cc(C)c1-c1cc(-c2cc(C(C)C)c3c(c2)sc2sc(C)c(C)c23)ncn1
InChIInChI=1S/C32H36N2S2/c1-17(2)24-12-23(13-27-30(24)29-20(5)21(6)35-31(29)36-27)25-14-26(34-16-33-25)28-18(3)10-22(11-19(28)4)15-32(7,8)9/h10-14,16-17H,15H2,1-9H3
InChIKeySJNVTOFYPONDJZ-UHFFFAOYSA-N
MW512.79 g/mol
LogP10.19
Rot. Bonds4

About 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine

4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine (PubChem CID 170543744) has the molecular formula C32H36N2S2 and a molecular weight of 512.79 g/mol. Its IUPAC name is 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine.

Molecular Properties

Compound Name4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine
PubChem CID170543744
Molecular FormulaC32H36N2S2
Molecular Weight512.79 g/mol
Exact Mass512.23
IUPAC Name4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine
SMILESCc1cc(CC(C)(C)C)cc(C)c1-c1cc(-c2cc(C(C)C)c3c(c2)sc2sc(C)c(C)c23)ncn1
InChIInChI=1S/C32H36N2S2/c1-17(2)24-12-23(13-27-30(24)29-20(5)21(6)35-31(29)36-27)25-14-26(34-16-33-25)28-18(3)10-22(11-19(28)4)15-32(7,8)9/h10-14,16-17H,15H2,1-9H3
InChIKeySJNVTOFYPONDJZ-UHFFFAOYSA-N
XLogP10.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridine
CID 170543826
7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 170543760
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(1,2-dimethyl-8-propan-2-yl-5H-thieno[2,3-b][1]benzothiol-5-id-6-yl)-6-[4-(2,2-dimethylpropyl)phenyl]-7-methylthieno[3,2-d]pyrimidine;iridium
CID 170543735
2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-yl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 176835562
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 170543824
7-(6,7-dimethyl-4-propan-2-ylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylthieno[2,3-c]pyridine
CID 168837332
4-(5,7-dimethyl-4-propan-2-ylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2-methylphenyl]furo[3,2-c]pyridine
CID 171746716
2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171746735
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477
7-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine
CID 163485977
2-(3,5-dimethylphenyl)-7-(2,2-dimethylpropyl)-5-methylquinoline
CID 140607979

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine?
The IUPAC name of 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine (CID 170543744) is 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine.
What is the SMILES notation for 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine?
The canonical SMILES for 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine is Cc1cc(CC(C)(C)C)cc(C)c1-c1cc(-c2cc(C(C)C)c3c(c2)sc2sc(C)c(C)c23)ncn1.
What is the InChIKey of 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine?
The InChIKey is SJNVTOFYPONDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2S2/c1-17(2)24-12-23(13-27-30(24)29-20(5)21(6)35-31(29)36-27)25-14-26(34-16-33-25)28-18(3)10-22(11-19(28)4)15-32(7,8)9/h10-14,16-17H,15H2,1-9H3.
What are the key properties of 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine?
4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine has a molecular weight of 512.79 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]pyrimidine is sourced from PubChem (CID 170543744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).