12-chloro-[1]benzothiolo[2,3-i]phenanthridine

C19H10ClNS — CID 145067213

IUPAC12-chloro-[1]benzothiolo[2,3-i]phenanthridine
SMILESClc1nc2ccccc2c2ccc3c4ccccc4sc3c12
InChIInChI=1S/C19H10ClNS/c20-19-17-13(11-5-1-3-7-15(11)21-19)9-10-14-12-6-2-4-8-16(12)22-18(14)17/h1-10H
InChIKeyCSKCCBUGCIMVIW-UHFFFAOYSA-N
MW319.82 g/mol
LogP6.41
Rot. Bonds

About 12-chloro-[1]benzothiolo[2,3-i]phenanthridine

12-chloro-[1]benzothiolo[2,3-i]phenanthridine (PubChem CID 145067213) has the molecular formula C19H10ClNS and a molecular weight of 319.82 g/mol. Its IUPAC name is 12-chloro-[1]benzothiolo[2,3-i]phenanthridine.

Molecular Properties

Compound Name12-chloro-[1]benzothiolo[2,3-i]phenanthridine
PubChem CID145067213
Molecular FormulaC19H10ClNS
Molecular Weight319.82 g/mol
Exact Mass319.02
IUPAC Name12-chloro-[1]benzothiolo[2,3-i]phenanthridine
SMILESClc1nc2ccccc2c2ccc3c4ccccc4sc3c12
InChIInChI=1S/C19H10ClNS/c20-19-17-13(11-5-1-3-7-15(11)21-19)9-10-14-12-6-2-4-8-16(12)22-18(14)17/h1-10H
InChIKeyCSKCCBUGCIMVIW-UHFFFAOYSA-N
XLogP6.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.82
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

15-chloro-3-thia-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 126702471
24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126701981
12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123000
3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 152541674
12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine
CID 145067332
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
12-(3-isoquinolin-1-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123162
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine
CID 129124535
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
4-phenyl-2-[3-phenyl-5-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]quinazoline
CID 139338061

Frequently Asked Questions

What is the IUPAC name of 12-chloro-[1]benzothiolo[2,3-i]phenanthridine?
The IUPAC name of 12-chloro-[1]benzothiolo[2,3-i]phenanthridine (CID 145067213) is 12-chloro-[1]benzothiolo[2,3-i]phenanthridine.
What is the SMILES notation for 12-chloro-[1]benzothiolo[2,3-i]phenanthridine?
The canonical SMILES for 12-chloro-[1]benzothiolo[2,3-i]phenanthridine is Clc1nc2ccccc2c2ccc3c4ccccc4sc3c12.
What is the InChIKey of 12-chloro-[1]benzothiolo[2,3-i]phenanthridine?
The InChIKey is CSKCCBUGCIMVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClNS/c20-19-17-13(11-5-1-3-7-15(11)21-19)9-10-14-12-6-2-4-8-16(12)22-18(14)17/h1-10H.
What are the key properties of 12-chloro-[1]benzothiolo[2,3-i]phenanthridine?
12-chloro-[1]benzothiolo[2,3-i]phenanthridine has a molecular weight of 319.82 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-[1]benzothiolo[2,3-i]phenanthridine is sourced from PubChem (CID 145067213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).