(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137027374) has the molecular formula C27H31IN2O4S and a molecular weight of 606.53 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	137027374
Molecular Formula	C27H31IN2O4S
Molecular Weight	606.53 g/mol
Exact Mass	606.10
IUPAC Name	(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CCOc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc(I)c1O
InChI	InChI=1S/C27H31IN2O4S/c1-5-33-21-12-16(11-20(28)24(21)31)14-30-26-23(25(32)29-15-18-7-6-10-34-18)19-9-8-17(27(2,3)4)13-22(19)35-26/h6-7,10-12,14,17,31H,5,8-9,13,15H2,1-4H3,(H,29,32)/t17-/m0/s1
InChIKey	SLQWUTUTOANCBJ-KRWDZBQOSA-N
XLogP	6.88
TPSA	84.06 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137027374) is (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)cc(I)c1O.

What is the InChIKey of (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SLQWUTUTOANCBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31IN2O4S/c1-5-33-21-12-16(11-20(28)24(21)31)14-30-26-23(25(32)29-15-18-7-6-10-34-18)19-9-8-17(27(2,3)4)13-22(19)35-26/h6-7,10-12,14,17,31H,5,8-9,13,15H2,1-4H3,(H,29,32)/t17-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 606.53 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137027374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).