(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

About (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 70215932) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name	(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID	70215932
Molecular Formula	C21H21N3O5S
Molecular Weight	427.48 g/mol
Exact Mass	427.12
IUPAC Name	(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILES	CC(=O)N1C[C@H]2CC(/C=C3\CCN(Cc4cccs4)C3=O)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23
InChI	InChI=1S/C21H21N3O5S/c1-11(25)23-9-14-8-13(17(21(28)29)24-16(14)18(23)20(24)27)7-12-4-5-22(19(12)26)10-15-3-2-6-30-15/h2-3,6-7,14,16,18H,4-5,8-10H2,1H3,(H,28,29)/b12-7+/t14-,16-,18+/m1/s1
InChIKey	YSWRUOQZKPBWQE-GVDWZFIFSA-N
XLogP	1.21
TPSA	98.23 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

The IUPAC name of (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 70215932) is (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

What is the SMILES notation for (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

The canonical SMILES for (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CC(=O)N1C[C@H]2CC(/C=C3\CCN(Cc4cccs4)C3=O)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.

What is the InChIKey of (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

The InChIKey is YSWRUOQZKPBWQE-GVDWZFIFSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-11(25)23-9-14-8-13(17(21(28)29)24-16(14)18(23)20(24)27)7-12-4-5-22(19(12)26)10-15-3-2-6-30-15/h2-3,6-7,14,16,18H,4-5,8-10H2,1H3,(H,28,29)/b12-7+/t14-,16-,18+/m1/s1.

What are the key properties of (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?

(3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,10R)-4-acetyl-2-oxo-8-[(E)-[2-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 70215932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).