3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate

C19H21N5O4S — CID 144760828

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate
SMILESCNc1n[nH]c(C(=O)OC)n1.O=CC1=CCSCC(c2ccc3c(c2)CCO3)=N1
InChIInChI=1S/C14H13NO2S.C5H8N4O2/c16-8-12-4-6-18-9-13(15-12)10-1-2-14-11(7-10)3-5-17-14;1-6-5-7-3(8-9-5)4(10)11-2/h1-2,4,7-8H,3,5-6,9H2;1-2H3,(H2,6,7,8,9)
InChIKeyKVLDXPJDENHISP-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.87
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate

3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 144760828) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate
PubChem CID144760828
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate
SMILESCNc1n[nH]c(C(=O)OC)n1.O=CC1=CCSCC(c2ccc3c(c2)CCO3)=N1
InChIInChI=1S/C14H13NO2S.C5H8N4O2/c16-8-12-4-6-18-9-13(15-12)10-1-2-14-11(7-10)3-5-17-14;1-6-5-7-3(8-9-5)4(10)11-2/h1-2,4,7-8H,3,5-6,9H2;1-2H3,(H2,6,7,8,9)
InChIKeyKVLDXPJDENHISP-UHFFFAOYSA-N
XLogP1.87
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2,5-dihydro-1,3-thiazole-4-carbonyl]amino]-1H-1,2,4-triazole-5-carboxylate
CID 123634450
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
CID 145234814
acetaldehyde;2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole;N-[2-(dimethylamino)ethyl]-N-ethyl-3-(methylamino)-1H-1,2,4-triazole-5-carboxamide
CID 144760882
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-2-carboxylate
CID 116966357
methyl 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazole-5-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 71828282
methyl 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 121339129
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
5-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1H-pyrazol-3-amine
CID 116827285
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 112808676
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119699062
4-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxy-1,3-thiazole
CID 116967801
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate (CID 144760828) is 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate is CNc1n[nH]c(C(=O)OC)n1.O=CC1=CCSCC(c2ccc3c(c2)CCO3)=N1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is KVLDXPJDENHISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S.C5H8N4O2/c16-8-12-4-6-18-9-13(15-12)10-1-2-14-11(7-10)3-5-17-14;1-6-5-7-3(8-9-5)4(10)11-2/h1-2,4,7-8H,3,5-6,9H2;1-2H3,(H2,6,7,8,9).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate?
3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-2,7-dihydro-1,4-thiazepine-5-carbaldehyde;methyl 3-(methylamino)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 144760828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).