(E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

About (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18898166) has the molecular formula C29H36N2O6S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name	(E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID	18898166
Molecular Formula	C29H36N2O6S2
Molecular Weight	572.75 g/mol
Exact Mass	572.20
IUPAC Name	(E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILES	CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C=C/C(=O)O)c2)sc2c1CCC(C(C)(C)C)C2
InChI	InChI=1S/C29H36N2O6S2/c1-6-21(38-19-10-8-9-18(16-19)30-23(32)13-14-24(33)34)26(35)31-27-25(28(36)37-7-2)20-12-11-17(29(3,4)5)15-22(20)39-27/h8-10,13-14,16-17,21H,6-7,11-12,15H2,1-5H3,(H,30,32)(H,31,35)(H,33,34)/b14-13+
InChIKey	BYEFVBYRFFRWRZ-BUHFOSPRSA-N
XLogP	6.16
TPSA	121.80 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18898166) is (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C=C/C(=O)O)c2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?

The InChIKey is BYEFVBYRFFRWRZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H36N2O6S2/c1-6-21(38-19-10-8-9-18(16-19)30-23(32)13-14-24(33)34)26(35)31-27-25(28(36)37-7-2)20-12-11-17(29(3,4)5)15-22(20)39-27/h8-10,13-14,16-17,21H,6-7,11-12,15H2,1-5H3,(H,30,32)(H,31,35)(H,33,34)/b14-13+.

What are the key properties of (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?

(E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 572.75 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18898166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).