N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide

C17H18N4O2S — CID 3197583

IUPACN-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1ncnc2sc3c(c12)CCCC3)c1ccco1
InChIInChI=1S/C17H18N4O2S/c22-16(12-5-3-9-23-12)19-8-7-18-15-14-11-4-1-2-6-13(11)24-17(14)21-10-20-15/h3,5,9-10H,1-2,4,6-8H2,(H,19,22)(H,18,20,21)
InChIKeyYARPIRYWSHUZIM-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.01
Rot. Bonds5

About N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide

N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide (PubChem CID 3197583) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide
PubChem CID3197583
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide
SMILESO=C(NCCNc1ncnc2sc3c(c12)CCCC3)c1ccco1
InChIInChI=1S/C17H18N4O2S/c22-16(12-5-3-9-23-12)19-8-7-18-15-14-11-4-1-2-6-13(11)24-17(14)21-10-20-15/h3,5,9-10H,1-2,4,6-8H2,(H,19,22)(H,18,20,21)
InChIKeyYARPIRYWSHUZIM-UHFFFAOYSA-N
XLogP3.01
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(Z)-1-(furan-2-yl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409427
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499
N-(2-aminoethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 39162298
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 3206605
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2466329
N'-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]furan-2-carbohydrazide
CID 42271284

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide (CID 3197583) is N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide is O=C(NCCNc1ncnc2sc3c(c12)CCCC3)c1ccco1.
What is the InChIKey of N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide?
The InChIKey is YARPIRYWSHUZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-16(12-5-3-9-23-12)19-8-7-18-15-14-11-4-1-2-6-13(11)24-17(14)21-10-20-15/h3,5,9-10H,1-2,4,6-8H2,(H,19,22)(H,18,20,21).
What are the key properties of N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide?
N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 3197583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).