2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

C18H14Cl2N2O2S — CID 44591458

IUPAC2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1cnccc12
InChIInChI=1S/C18H14Cl2N2O2S/c19-13-2-1-11(8-14(13)20)25-18-12-9-21-5-3-15(12)22-6-4-10(17(18)22)7-16(23)24/h1-3,5,8-10H,4,6-7H2,(H,23,24)
InChIKeyDNVWUJCNSBMFOM-UHFFFAOYSA-N
MW393.30 g/mol
LogP5.46
Rot. Bonds4

About 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 44591458) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
PubChem CID44591458
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Name2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1cnccc12
InChIInChI=1S/C18H14Cl2N2O2S/c19-13-2-1-11(8-14(13)20)25-18-12-9-21-5-3-15(12)22-6-4-10(17(18)22)7-16(23)24/h1-3,5,8-10H,4,6-7H2,(H,23,24)
InChIKeyDNVWUJCNSBMFOM-UHFFFAOYSA-N
XLogP5.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid with MolForge

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Related Compounds

2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde
CID 89028462
2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10140744
2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591806
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
2-(5,8-dichloro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82626089
2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid
CID 79608115
6-(3,4-dichlorophenyl)sulfanylisoquinolin-5-amine
CID 106948836
2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10319160
2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10074101
2-(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 123427549

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 44591458) is 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1cnccc12.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The InChIKey is DNVWUJCNSBMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c19-13-2-1-11(8-14(13)20)25-18-12-9-21-5-3-15(12)22-6-4-10(17(18)22)7-16(23)24/h1-3,5,8-10H,4,6-7H2,(H,23,24).
What are the key properties of 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 393.30 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 44591458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).