3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine

C30H30N3O4S- — CID 123723465

IUPAC3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine
SMILESC=CC(CCN(c1nc2oc(-c3ccc(C)cc3)c(C(N)=O)c2cc1CC1CC1)S(=O)[O-])c1ccccc1
InChIInChI=1S/C30H31N3O4S/c1-3-21(22-7-5-4-6-8-22)15-16-33(38(35)36)29-24(17-20-11-12-20)18-25-26(28(31)34)27(37-30(25)32-29)23-13-9-19(2)10-14-23/h3-10,13-14,18,20-21H,1,11-12,15-17H2,2H3,(H2,31,34)(H,35,36)/p-1
InChIKeyDNAUXXSBKZANFM-UHFFFAOYSA-M
MW528.65 g/mol
LogP5.82
Rot. Bonds11

About 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine

3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine (PubChem CID 123723465) has the molecular formula C30H30N3O4S- and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine.

Molecular Properties

Compound Name3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine
PubChem CID123723465
Molecular FormulaC30H30N3O4S-
Molecular Weight528.65 g/mol
Exact Mass528.20
IUPAC Name3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine
SMILESC=CC(CCN(c1nc2oc(-c3ccc(C)cc3)c(C(N)=O)c2cc1CC1CC1)S(=O)[O-])c1ccccc1
InChIInChI=1S/C30H31N3O4S/c1-3-21(22-7-5-4-6-8-22)15-16-33(38(35)36)29-24(17-20-11-12-20)18-25-26(28(31)34)27(37-30(25)32-29)23-13-9-19(2)10-14-23/h3-10,13-14,18,20-21H,1,11-12,15-17H2,2H3,(H2,31,34)(H,35,36)/p-1
InChIKeyDNAUXXSBKZANFM-UHFFFAOYSA-M
XLogP5.82
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine?
The IUPAC name of 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine (CID 123723465) is 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine.
What is the SMILES notation for 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine?
The canonical SMILES for 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine is C=CC(CCN(c1nc2oc(-c3ccc(C)cc3)c(C(N)=O)c2cc1CC1CC1)S(=O)[O-])c1ccccc1.
What is the InChIKey of 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine?
The InChIKey is DNAUXXSBKZANFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N3O4S/c1-3-21(22-7-5-4-6-8-22)15-16-33(38(35)36)29-24(17-20-11-12-20)18-25-26(28(31)34)27(37-30(25)32-29)23-13-9-19(2)10-14-23/h3-10,13-14,18,20-21H,1,11-12,15-17H2,2H3,(H2,31,34)(H,35,36)/p-1.
What are the key properties of 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine?
3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine has a molecular weight of 528.65 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[3-phenylpent-4-enyl(sulfinato)amino]furo[2,3-b]pyridine is sourced from PubChem (CID 123723465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).