ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C24H29N3O4S — CID 19289096

IUPACethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc(C(C)C)cc1C(=O)OCC
InChIInChI=1S/C24H29N3O4S/c1-6-27(7-2)16-10-9-15-11-17(21(25)31-19(15)12-16)22(28)26-23-18(24(29)30-8-3)13-20(32-23)14(4)5/h9-14,25H,6-8H2,1-5H3,(H,26,28)/b25-21-
InChIKeyNPCKPILDMUOHRU-DAFNUICNSA-N
MW455.58 g/mol
LogP5.37
Rot. Bonds8

About ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 19289096) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID19289096
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nameethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc(C(C)C)cc1C(=O)OCC
InChIInChI=1S/C24H29N3O4S/c1-6-27(7-2)16-10-9-15-11-17(21(25)31-19(15)12-16)22(28)26-23-18(24(29)30-8-3)13-20(32-23)14(4)5/h9-14,25H,6-8H2,1-5H3,(H,26,28)/b25-21-
InChIKeyNPCKPILDMUOHRU-DAFNUICNSA-N
XLogP5.37
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572098
propan-2-yl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]thiophene-3-carboxylate
CID 19289072
N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 19289119
7-(diethylamino)-2-imino-N-[(1S)-1-(4-methylphenyl)ethyl]chromene-3-carboxamide
CID 40621529
N-(4-acetylphenyl)-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 17373653
7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide
CID 19289177
7-(diethylamino)-2-imino-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]chromene-3-carboxamide
CID 19289141
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572149
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17281895
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 17379742
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19572167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 19289096) is ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate is [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc(C(C)C)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is NPCKPILDMUOHRU-DAFNUICNSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-6-27(7-2)16-10-9-15-11-17(21(25)31-19(15)12-16)22(28)26-23-18(24(29)30-8-3)13-20(32-23)14(4)5/h9-14,25H,6-8H2,1-5H3,(H,26,28)/b25-21-.
What are the key properties of ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 19289096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).