ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H29N5O4S — CID 2376454

IUPACethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(N)n(-c3ccc(OCC)cc3)c3nc4ccccc4nc23)sc2c1CCCC2
InChIInChI=1S/C30H29N5O4S/c1-3-38-18-15-13-17(14-16-18)35-26(31)24(25-27(35)33-21-11-7-6-10-20(21)32-25)28(36)34-29-23(30(37)39-4-2)19-9-5-8-12-22(19)40-29/h6-7,10-11,13-16H,3-5,8-9,12,31H2,1-2H3,(H,34,36)
InChIKeyAAXIWHYTXFSPNR-UHFFFAOYSA-N
MW555.66 g/mol
LogP5.92
Rot. Bonds7

About ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2376454) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2376454
Molecular FormulaC30H29N5O4S
Molecular Weight555.66 g/mol
Exact Mass555.19
IUPAC Nameethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(N)n(-c3ccc(OCC)cc3)c3nc4ccccc4nc23)sc2c1CCCC2
InChIInChI=1S/C30H29N5O4S/c1-3-38-18-15-13-17(14-16-18)35-26(31)24(25-27(35)33-21-11-7-6-10-20(21)32-25)28(36)34-29-23(30(37)39-4-2)19-9-5-8-12-22(19)40-29/h6-7,10-11,13-16H,3-5,8-9,12,31H2,1-2H3,(H,34,36)
InChIKeyAAXIWHYTXFSPNR-UHFFFAOYSA-N
XLogP5.92
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98334997
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444
ethyl 2-[[2-amino-1-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4616180
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341
ethyl 2-[[4-amino-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71832815
ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3437543
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3560794
ethyl 2-[[2-(4-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3457041
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2376454) is ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(N)n(-c3ccc(OCC)cc3)c3nc4ccccc4nc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AAXIWHYTXFSPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-3-38-18-15-13-17(14-16-18)35-26(31)24(25-27(35)33-21-11-7-6-10-20(21)32-25)28(36)34-29-23(30(37)39-4-2)19-9-5-8-12-22(19)40-29/h6-7,10-11,13-16H,3-5,8-9,12,31H2,1-2H3,(H,34,36).
What are the key properties of ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2376454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).