7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole

C34H22S4 — CID 143769806

IUPAC7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
SMILESCc1cc2c(ccc3sc(-c4ccc(-c5ccc(-c6cc7c(ccc8sc(C)cc87)s6)cc5)cc4)cc32)s1
InChIInChI=1S/C34H22S4/c1-19-15-25-27-17-33(37-31(27)13-11-29(25)35-19)23-7-3-21(4-8-23)22-5-9-24(10-6-22)34-18-28-26-16-20(2)36-30(26)12-14-32(28)38-34/h3-18H,1-2H3
InChIKeyHSQMNMIFTCJHKD-UHFFFAOYSA-N
MW558.82 g/mol
LogP12.16
Rot. Bonds3

About 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole

7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole (PubChem CID 143769806) has the molecular formula C34H22S4 and a molecular weight of 558.82 g/mol. Its IUPAC name is 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole.

Molecular Properties

Compound Name7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
PubChem CID143769806
Molecular FormulaC34H22S4
Molecular Weight558.82 g/mol
Exact Mass558.06
IUPAC Name7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
SMILESCc1cc2c(ccc3sc(-c4ccc(-c5ccc(-c6cc7c(ccc8sc(C)cc87)s6)cc5)cc4)cc32)s1
InChIInChI=1S/C34H22S4/c1-19-15-25-27-17-33(37-31(27)13-11-29(25)35-19)23-7-3-21(4-8-23)22-5-9-24(10-6-22)34-18-28-26-16-20(2)36-30(26)12-14-32(28)38-34/h3-18H,1-2H3
InChIKeyHSQMNMIFTCJHKD-UHFFFAOYSA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.82
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844
2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
CID 143769804
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 144714716
2,4,5-trimethyl-1-benzothiophene
CID 54060383
4,9-bis(4-fluorophenyl)-14-methyl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
CID 163587112
2-methylbenzo[e][1]benzothiole
CID 13101461
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 146751468
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
CID 102590208
5-fluoro-2-methyl-1-benzothiophen-4-ol
CID 131057323
2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine
CID 121382363
4,11-bis(4-methylphenyl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351901

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole?
The IUPAC name of 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole (CID 143769806) is 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole.
What is the SMILES notation for 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole?
The canonical SMILES for 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole is Cc1cc2c(ccc3sc(-c4ccc(-c5ccc(-c6cc7c(ccc8sc(C)cc87)s6)cc5)cc4)cc32)s1.
What is the InChIKey of 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole?
The InChIKey is HSQMNMIFTCJHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22S4/c1-19-15-25-27-17-33(37-31(27)13-11-29(25)35-19)23-7-3-21(4-8-23)22-5-9-24(10-6-22)34-18-28-26-16-20(2)36-30(26)12-14-32(28)38-34/h3-18H,1-2H3.
What are the key properties of 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole?
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole has a molecular weight of 558.82 g/mol, XLogP of 12.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole is sourced from PubChem (CID 143769806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).