ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate

C18H24N2O3S — CID 110809068

IUPACethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C18H24N2O3S/c1-2-23-18(22)20-9-4-8-19(10-11-20)17(21)15-6-7-16-14(13-15)5-3-12-24-16/h6-7,13H,2-5,8-12H2,1H3
InChIKeyUIAOZFBWBAGHBE-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.03
Rot. Bonds2

About ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate

ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110809068) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110809068
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nameethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C18H24N2O3S/c1-2-23-18(22)20-9-4-8-19(10-11-20)17(21)15-6-7-16-14(13-15)5-3-12-24-16/h6-7,13H,2-5,8-12H2,1H3
InChIKeyUIAOZFBWBAGHBE-UHFFFAOYSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809956
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
3,4-dihydro-2H-thiochromen-6-yl-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 110814249
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate (CID 110809068) is ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is UIAOZFBWBAGHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-2-23-18(22)20-9-4-8-19(10-11-20)17(21)15-6-7-16-14(13-15)5-3-12-24-16/h6-7,13H,2-5,8-12H2,1H3.
What are the key properties of ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).