ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C23H29N3O4S — CID 55381591

IUPACethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C23H29N3O4S/c1-4-30-23(29)20-17(9-14(2)3)13-31-22(20)25-19(27)12-26-11-16-8-6-5-7-15(16)10-18(26)21(24)28/h5-8,13-14,18H,4,9-12H2,1-3H3,(H2,24,28)(H,25,27)
InChIKeyLERDWXOYUINLLQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.97
Rot. Bonds8

About ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 55381591) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID55381591
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nameethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C23H29N3O4S/c1-4-30-23(29)20-17(9-14(2)3)13-31-22(20)25-19(27)12-26-11-16-8-6-5-7-15(16)10-18(26)21(24)28/h5-8,13-14,18H,4,9-12H2,1-3H3,(H2,24,28)(H,25,27)
InChIKeyLERDWXOYUINLLQ-UHFFFAOYSA-N
XLogP2.97
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 55935548
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[(2-fluorobenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 759977
ethyl 2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 33376887
ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 51317379
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7845165
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4025513
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
ethyl 2-[[2-[2-(4-hydroxyphenyl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 8671953
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 55381591) is ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1Cc2ccccc2CC1C(N)=O.
What is the InChIKey of ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is LERDWXOYUINLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-30-23(29)20-17(9-14(2)3)13-31-22(20)25-19(27)12-26-11-16-8-6-5-7-15(16)10-18(26)21(24)28/h5-8,13-14,18H,4,9-12H2,1-3H3,(H2,24,28)(H,25,27).
What are the key properties of ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 55381591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).