ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H22N4O5S2 — CID 46899880

IUPACethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(/N=c3\oc4c(OC)cccc4cc3C(N)=S)c2C(N)=O)C1
InChIInChI=1S/C22H22N4O5S2/c1-3-30-22(28)26-8-7-12-15(10-26)33-21(16(12)18(23)27)25-20-13(19(24)32)9-11-5-4-6-14(29-2)17(11)31-20/h4-6,9H,3,7-8,10H2,1-2H3,(H2,23,27)(H2,24,32)/b25-20-
InChIKeyXIQLXROTLVAKBM-QQTULTPQSA-N
MW486.58 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 46899880) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID46899880
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Nameethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(/N=c3\oc4c(OC)cccc4cc3C(N)=S)c2C(N)=O)C1
InChIInChI=1S/C22H22N4O5S2/c1-3-30-22(28)26-8-7-12-15(10-26)33-21(16(12)18(23)27)25-20-13(19(24)32)9-11-5-4-6-14(29-2)17(11)31-20/h4-6,9H,3,7-8,10H2,1-2H3,(H2,23,27)(H2,24,32)/b25-20-
InChIKeyXIQLXROTLVAKBM-QQTULTPQSA-N
XLogP2.98
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide
CID 997934
2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 5074932
ethyl 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 66592540
ethyl 3-carbamoyl-2-[[2-(2-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993492
ethyl 5-(2-imino-8-methoxychromen-3-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 46899698
8-methoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 4038165
ethyl 3-carbamoyl-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993493
2-(4-chlorophenyl)imino-8-methoxychromene-3-carboxamide
CID 51366970
2-(2,4-dimethoxyphenyl)imino-8-methoxychromene-3-carboxamide
CID 51370461
2-(3-fluoro-2-methylphenyl)imino-8-methoxychromene-3-carboxamide
CID 51366994
methyl 3-[(3-carbamoyl-8-methoxychromen-2-ylidene)amino]benzoate
CID 51366960
2-(4-chloro-2-methylphenyl)imino-8-methoxychromene-3-carboxamide
CID 51366983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 46899880) is ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(/N=c3\oc4c(OC)cccc4cc3C(N)=S)c2C(N)=O)C1.
What is the InChIKey of ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is XIQLXROTLVAKBM-QQTULTPQSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-3-30-22(28)26-8-7-12-15(10-26)33-21(16(12)18(23)27)25-20-13(19(24)32)9-11-5-4-6-14(29-2)17(11)31-20/h4-6,9H,3,7-8,10H2,1-2H3,(H2,23,27)(H2,24,32)/b25-20-.
What are the key properties of ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-(3-carbamothioyl-8-methoxychromen-2-ylidene)amino]-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 46899880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).