2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline

C48H28N2OS2 — CID 167132438

IUPAC2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline
SMILESC1=CC2=C(c3ccccc3)N=C(c3ccc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)c4sc5cc6ccccc6cc5c34)NC2C=C1
InChIInChI=1S/C48H28N2OS2/c1-2-12-27(13-3-1)44-32-17-6-9-19-38(32)49-48(50-44)34-23-22-31(46-42(34)37-24-28-14-4-5-15-29(28)25-41(37)53-46)36-26-35-30-16-7-10-20-39(30)51-45(35)43-33-18-8-11-21-40(33)52-47(36)43/h1-26,38H,(H,49,50)
InChIKeyZPEWZCUTCPSOIF-UHFFFAOYSA-N
MW712.90 g/mol
LogP13.40
Rot. Bonds3

About 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline (PubChem CID 167132438) has the molecular formula C48H28N2OS2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline.

Molecular Properties

Compound Name2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline
PubChem CID167132438
Molecular FormulaC48H28N2OS2
Molecular Weight712.90 g/mol
Exact Mass712.16
IUPAC Name2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline
SMILESC1=CC2=C(c3ccccc3)N=C(c3ccc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)c4sc5cc6ccccc6cc5c34)NC2C=C1
InChIInChI=1S/C48H28N2OS2/c1-2-12-27(13-3-1)44-32-17-6-9-19-38(32)49-48(50-44)34-23-22-31(46-42(34)37-24-28-14-4-5-15-29(28)25-41(37)53-46)36-26-35-30-16-7-10-20-39(30)51-45(35)43-33-18-8-11-21-40(33)52-47(36)43/h1-26,38H,(H,49,50)
InChIKeyZPEWZCUTCPSOIF-UHFFFAOYSA-N
XLogP13.40
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 513.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline with MolForge

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Related Compounds

4-(4-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)-1,8a-dihydroquinazoline
CID 163444132
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]quinoline
CID 167132430
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,6-dihydropyrimidine
CID 167132433
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167132528
4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine
CID 167132428
4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167132630
2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 170342012
2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-7-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)fluoren-9-one
CID 167132701
2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)pyridine
CID 167132645
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 167132636
4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
CID 167132675

Frequently Asked Questions

What is the IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline?
The IUPAC name of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline (CID 167132438) is 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline.
What is the SMILES notation for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline?
The canonical SMILES for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline is C1=CC2=C(c3ccccc3)N=C(c3ccc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)c4sc5cc6ccccc6cc5c34)NC2C=C1.
What is the InChIKey of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline?
The InChIKey is ZPEWZCUTCPSOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS2/c1-2-12-27(13-3-1)44-32-17-6-9-19-38(32)49-48(50-44)34-23-22-31(46-42(34)37-24-28-14-4-5-15-29(28)25-41(37)53-46)36-26-35-30-16-7-10-20-39(30)51-45(35)43-33-18-8-11-21-40(33)52-47(36)43/h1-26,38H,(H,49,50).
What are the key properties of 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline?
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline has a molecular weight of 712.90 g/mol, XLogP of 13.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline is sourced from PubChem (CID 167132438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).