2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide

C20H13N5O2S2 — CID 15319425

IUPAC2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H13N5O2S2/c21-14(26)10-28-20-24-15-16-18(23-13-9-5-4-8-12(13)22-16)29-17(15)19(27)25(20)11-6-2-1-3-7-11/h1-9H,10H2,(H2,21,26)
InChIKeyLUQTZMHJCYIYRH-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.12
Rot. Bonds4

About 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide

2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide (PubChem CID 15319425) has the molecular formula C20H13N5O2S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide
PubChem CID15319425
Molecular FormulaC20H13N5O2S2
Molecular Weight419.49 g/mol
Exact Mass419.05
IUPAC Name2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H13N5O2S2/c21-14(26)10-28-20-24-15-16-18(23-13-9-5-4-8-12(13)22-16)29-17(15)19(27)25(20)11-6-2-1-3-7-11/h1-9H,10H2,(H2,21,26)
InChIKeyLUQTZMHJCYIYRH-UHFFFAOYSA-N
XLogP3.12
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide with MolForge

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Related Compounds

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CID 101854852
Ethyl [(4-oxo-3-phenyl-3,4-dihydropyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-2-yl)sulfanyl]acetate
CID 1229569
N-allyl-2-aminothieno[2,3-b]quinoxaline-3-carboxamide
CID 2388413
2-methylpyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-4(3H)-one
CID 135511851
3-Aminothieno[2,3-b]quinoxaline-2-carboxamide
CID 15828723
17-Thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 135417215
17-Thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 147492909
3-Aminothieno[3,2-b]quinoxaline-2-carboxamide;17-thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 157502732
14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 10048497
3-Aminothieno[3,2-b]quinoxaline-2-carbohydrazide
CID 10106611
N-acetyl-N-(13-methyl-15-oxo-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-14-yl)acetamide
CID 10248383
N-[2-(formamidocarbamoyl)thieno[3,2-b]quinoxalin-3-yl]formamide
CID 10380971

Frequently Asked Questions

What is the IUPAC name of 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide (CID 15319425) is 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide is NC(=O)CSc1nc2c(sc3nc4ccccc4nc32)c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide?
The InChIKey is LUQTZMHJCYIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2S2/c21-14(26)10-28-20-24-15-16-18(23-13-9-5-4-8-12(13)22-16)29-17(15)19(27)25(20)11-6-2-1-3-7-11/h1-9H,10H2,(H2,21,26).
What are the key properties of 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide?
2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide has a molecular weight of 419.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15-oxo-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-13-yl)sulfanyl]acetamide is sourced from PubChem (CID 15319425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).