[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone

C18H19ClN2O4S — CID 154565297

IUPAC[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
SMILESCc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2[C@H](N)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C18H19ClN2O4S/c1-10-12(6-16(25-10)11-4-2-3-5-14(11)19)18(22)21-7-13-15(20)9-26(23,24)17(13)8-21/h2-6,13,15,17H,7-9,20H2,1H3/t13-,15+,17-/m0/s1
InChIKeyTVEWWERRUKFELY-LXZKKBNFSA-N
MW394.88 g/mol
LogP2.10
Rot. Bonds2

About [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone

[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone (PubChem CID 154565297) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
PubChem CID154565297
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
SMILESCc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2[C@H](N)CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C18H19ClN2O4S/c1-10-12(6-16(25-10)11-4-2-3-5-14(11)19)18(22)21-7-13-15(20)9-26(23,24)17(13)8-21/h2-6,13,15,17H,7-9,20H2,1H3/t13-,15+,17-/m0/s1
InChIKeyTVEWWERRUKFELY-LXZKKBNFSA-N
XLogP2.10
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
The IUPAC name of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone (CID 154565297) is [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone.
What is the SMILES notation for [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
The canonical SMILES for [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone is Cc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2[C@H](N)CS(=O)(=O)[C@H]2C1.
What is the InChIKey of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
The InChIKey is TVEWWERRUKFELY-LXZKKBNFSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-10-12(6-16(25-10)11-4-2-3-5-14(11)19)18(22)21-7-13-15(20)9-26(23,24)17(13)8-21/h2-6,13,15,17H,7-9,20H2,1H3/t13-,15+,17-/m0/s1.
What are the key properties of [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone has a molecular weight of 394.88 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone is sourced from PubChem (CID 154565297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).