ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate

C19H22BrN5O4S — CID 20745487

IUPACethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N=C(N)N)c1)c1cc(Br)cs1
InChIInChI=1S/C19H22BrN5O4S/c1-2-29-17(27)8-14(15-7-12(20)10-30-15)25-16(26)9-23-18(28)11-4-3-5-13(6-11)24-19(21)22/h3-7,10,14H,2,8-9H2,1H3,(H,23,28)(H,25,26)(H4,21,22,24)
InChIKeyFPOUMERPSVNVIQ-UHFFFAOYSA-N
MW496.39 g/mol
LogP1.96
Rot. Bonds9

About ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate

ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate (PubChem CID 20745487) has the molecular formula C19H22BrN5O4S and a molecular weight of 496.39 g/mol. Its IUPAC name is ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
PubChem CID20745487
Molecular FormulaC19H22BrN5O4S
Molecular Weight496.39 g/mol
Exact Mass495.06
IUPAC Nameethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N=C(N)N)c1)c1cc(Br)cs1
InChIInChI=1S/C19H22BrN5O4S/c1-2-29-17(27)8-14(15-7-12(20)10-30-15)25-16(26)9-23-18(28)11-4-3-5-13(6-11)24-19(21)22/h3-7,10,14H,2,8-9H2,1H3,(H,23,28)(H,25,26)(H4,21,22,24)
InChIKeyFPOUMERPSVNVIQ-UHFFFAOYSA-N
XLogP1.96
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
CID 19357362
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate (CID 20745487) is ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N=C(N)N)c1)c1cc(Br)cs1.
What is the InChIKey of ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is FPOUMERPSVNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O4S/c1-2-29-17(27)8-14(15-7-12(20)10-30-15)25-16(26)9-23-18(28)11-4-3-5-13(6-11)24-19(21)22/h3-7,10,14H,2,8-9H2,1H3,(H,23,28)(H,25,26)(H4,21,22,24).
What are the key properties of ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate?
ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 496.39 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 20745487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).