N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide

C15H12N4O2S2 — CID 17379232

IUPACN-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide
SMILESO=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3)c1cccnc1
InChIInChI=1S/C15H12N4O2S2/c20-12(8-3-2-6-16-7-8)18-19-14(21)11-9-4-1-5-10(9)23-13(11)17-15(19)22/h2-3,6-7H,1,4-5H2,(H,17,22)(H,18,20)
InChIKeyIBGRUPZDHRXLTP-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.39
Rot. Bonds2

About N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide

N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide (PubChem CID 17379232) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide
PubChem CID17379232
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC NameN-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide
SMILESO=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3)c1cccnc1
InChIInChI=1S/C15H12N4O2S2/c20-12(8-3-2-6-16-7-8)18-19-14(21)11-9-4-1-5-10(9)23-13(11)17-15(19)22/h2-3,6-7H,1,4-5H2,(H,17,22)(H,18,20)
InChIKeyIBGRUPZDHRXLTP-UHFFFAOYSA-N
XLogP2.39
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
CID 4514009
N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide
CID 4632861
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide
CID 17379235
N-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3266582
5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide
CID 27521629
11-(2-phenylethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 713554
3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333983
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167304
3-(3,4-dichlorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334033

Frequently Asked Questions

What is the IUPAC name of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide?
The IUPAC name of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide (CID 17379232) is N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide is O=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3)c1cccnc1.
What is the InChIKey of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide?
The InChIKey is IBGRUPZDHRXLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c20-12(8-3-2-6-16-7-8)18-19-14(21)11-9-4-1-5-10(9)23-13(11)17-15(19)22/h2-3,6-7H,1,4-5H2,(H,17,22)(H,18,20).
What are the key properties of N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide?
N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide is sourced from PubChem (CID 17379232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).