N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine

C39H24ClN3OS — CID 130222668

IUPACN-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
SMILESCc1c(N(c2ccccc2)c2ccc(-c3nc(Cl)nc4oc5ccccc5c34)cc2)c2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C39H24ClN3OS/c1-23-27-13-5-6-14-28(27)33-30-16-8-10-18-32(30)45-37(33)36(23)43(25-11-3-2-4-12-25)26-21-19-24(20-22-26)35-34-29-15-7-9-17-31(29)44-38(34)42-39(40)41-35/h2-22H,1H3
InChIKeyHYXBRLOTEHXSRO-UHFFFAOYSA-N
MW618.16 g/mol
LogP12.00
Rot. Bonds4

About N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine

N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine (PubChem CID 130222668) has the molecular formula C39H24ClN3OS and a molecular weight of 618.16 g/mol. Its IUPAC name is N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine.

Molecular Properties

Compound NameN-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
PubChem CID130222668
Molecular FormulaC39H24ClN3OS
Molecular Weight618.16 g/mol
Exact Mass617.13
IUPAC NameN-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
SMILESCc1c(N(c2ccccc2)c2ccc(-c3nc(Cl)nc4oc5ccccc5c34)cc2)c2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C39H24ClN3OS/c1-23-27-13-5-6-14-28(27)33-30-16-8-10-18-32(30)45-37(33)36(23)43(25-11-3-2-4-12-25)26-21-19-24(20-22-26)35-34-29-15-7-9-17-31(29)44-38(34)42-39(40)41-35/h2-22H,1H3
InChIKeyHYXBRLOTEHXSRO-UHFFFAOYSA-N
XLogP12.00
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.16
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 118543898
2-chloro-4-(4-naphthalen-2-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 118544087
2-chloro-4-[4-[8-(4-phenylphenyl)naphthalen-1-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 177283221
2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 160754613
2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421889
4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 170063290
4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489496
2-(4-phenylphenyl)-4-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489787
4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118551323
CID 170722413
CID 170722413
2-ethyl-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 142487813
N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]dibenzofuran-4-amine
CID 121260145

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
The IUPAC name of N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine (CID 130222668) is N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine.
What is the SMILES notation for N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
The canonical SMILES for N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine is Cc1c(N(c2ccccc2)c2ccc(-c3nc(Cl)nc4oc5ccccc5c34)cc2)c2sc3ccccc3c2c2ccccc12.
What is the InChIKey of N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
The InChIKey is HYXBRLOTEHXSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24ClN3OS/c1-23-27-13-5-6-14-28(27)33-30-16-8-10-18-32(30)45-37(33)36(23)43(25-11-3-2-4-12-25)26-21-19-24(20-22-26)35-34-29-15-7-9-17-31(29)44-38(34)42-39(40)41-35/h2-22H,1H3.
What are the key properties of N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine has a molecular weight of 618.16 g/mol, XLogP of 12.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine is sourced from PubChem (CID 130222668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).