2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C20H25N3O5S — CID 33213035

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H25N3O5S/c24-19(15-10-18(21-11-15)20(25)22-6-1-2-7-22)13-23(12-17-4-3-8-28-17)16-5-9-29(26,27)14-16/h3-4,8,10-11,16,21H,1-2,5-7,9,12-14H2/t16-/m0/s1
InChIKeyHXAPBBCUJWKVCD-INIZCTEOSA-N
MW419.50 g/mol
LogP1.72
Rot. Bonds7

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 33213035) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID33213035
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H25N3O5S/c24-19(15-10-18(21-11-15)20(25)22-6-1-2-7-22)13-23(12-17-4-3-8-28-17)16-5-9-29(26,27)14-16/h3-4,8,10-11,16,21H,1-2,5-7,9,12-14H2/t16-/m0/s1
InChIKeyHXAPBBCUJWKVCD-INIZCTEOSA-N
XLogP1.72
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 33213035) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is HXAPBBCUJWKVCD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c24-19(15-10-18(21-11-15)20(25)22-6-1-2-7-22)13-23(12-17-4-3-8-28-17)16-5-9-29(26,27)14-16/h3-4,8,10-11,16,21H,1-2,5-7,9,12-14H2/t16-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 419.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 33213035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).