28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C46H24ClN3S2 — CID 137421877

About 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 137421877) has the molecular formula C46H24ClN3S2 and a molecular weight of 718.31 g/mol. Its IUPAC name is 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 137421877
• Molecular Formula: C46H24ClN3S2
• Molecular Weight: 718.31 g/mol
• Exact Mass: 717.11
• IUPAC Name: 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: Clc1nc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)c3ccccc23)c2sc3ccccc3c2n1
• InChI: InChI=1S/C46H24ClN3S2/c47-46-48-41(45-42(49-46)33-18-8-10-20-37(33)52-45)31-22-24-34(28-14-4-3-13-27(28)31)50-35-23-21-25-11-1-2-12-26(25)39(35)40-30-16-6-5-15-29(30)38-32-17-7-9-19-36(32)51-44(38)43(40)50/h1-24H
• InChIKey: LKBCNPMHDFNSES-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.31
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 137421877) is 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is Clc1nc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)c3ccccc23)c2sc3ccccc3c2n1.

What is the InChIKey of 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is LKBCNPMHDFNSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24ClN3S2/c47-46-48-41(45-42(49-46)33-18-8-10-20-37(33)52-45)31-22-24-34(28-14-4-3-13-27(28)31)50-35-23-21-25-11-1-2-12-26(25)39(35)40-30-16-6-5-15-29(30)38-32-17-7-9-19-36(32)51-44(38)43(40)50/h1-24H.

What are the key properties of 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 718.31 g/mol, XLogP of 14.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 137421877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).