N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide

C18H19N3O2S2 — CID 2200557

IUPACN-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1
InChIInChI=1S/C18H19N3O2S2/c22-15(19-9-12-5-4-8-23-12)10-24-17-16-13-6-2-1-3-7-14(13)25-18(16)21-11-20-17/h4-5,8,11H,1-3,6-7,9-10H2,(H,19,22)
InChIKeyPINMPMJWIPJTKZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.96
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide

N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide (PubChem CID 2200557) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide
PubChem CID2200557
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC NameN-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1
InChIInChI=1S/C18H19N3O2S2/c22-15(19-9-12-5-4-8-23-12)10-24-17-16-13-6-2-1-3-7-14(13)25-18(16)21-11-20-17/h4-5,8,11H,1-3,6-7,9-10H2,(H,19,22)
InChIKeyPINMPMJWIPJTKZ-UHFFFAOYSA-N
XLogP3.96
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
CID 1434953
F1174-1718
CID 704116
2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 650703
4-((Furan-2-ylmethyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 717861
N-(6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-yl)furan-2-carboxamide
CID 651628
N-(furan-2-ylmethyl)-2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 665737
N-[(Furan-2-Yl)methyl]-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-Amine
CID 837191
N-(furan-2-ylmethyl)-2-((5-morpholino-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)thio)acetamide
CID 1265413
1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-(2,5,6-trimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-ethanone
CID 644575
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide
CID 645407
N-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)furan-2-carboxamide
CID 646008
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide
CID 651813

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide (CID 2200557) is N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide is O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide?
The InChIKey is PINMPMJWIPJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c22-15(19-9-12-5-4-8-23-12)10-24-17-16-13-6-2-1-3-7-14(13)25-18(16)21-11-20-17/h4-5,8,11H,1-3,6-7,9-10H2,(H,19,22).
What are the key properties of N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide?
N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide has a molecular weight of 373.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)acetamide is sourced from PubChem (CID 2200557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).