2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

C28H29N3O5S3 — CID 163859375

IUPAC2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
SMILESC=S(=O)=C1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21
InChIInChI=1S/C28H29N3O5S3/c1-39(36)25-19-4-2-3-5-20(19)30-24(25)26(33)31-21(27(34)35)8-9-22(32)23-15-17-14-18(37-28(17)38-23)7-6-16-10-12-29-13-11-16/h2-5,14-16,21,29H,1,6-13H2,(H,31,33)(H,34,35)
InChIKeyPDEVWHIUXASGPP-UHFFFAOYSA-N
MW583.76 g/mol
LogP3.91
Rot. Bonds10

About 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (PubChem CID 163859375) has the molecular formula C28H29N3O5S3 and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
PubChem CID163859375
Molecular FormulaC28H29N3O5S3
Molecular Weight583.76 g/mol
Exact Mass583.13
IUPAC Name2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
SMILESC=S(=O)=C1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21
InChIInChI=1S/C28H29N3O5S3/c1-39(36)25-19-4-2-3-5-20(19)30-24(25)26(33)31-21(27(34)35)8-9-22(32)23-15-17-14-18(37-28(17)38-23)7-6-16-10-12-29-13-11-16/h2-5,14-16,21,29H,1,6-13H2,(H,31,33)(H,34,35)
InChIKeyPDEVWHIUXASGPP-UHFFFAOYSA-N
XLogP3.91
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?
The IUPAC name of 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (CID 163859375) is 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid.
What is the SMILES notation for 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?
The canonical SMILES for 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid is C=S(=O)=C1C(C(=O)NC(CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.
What is the InChIKey of 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?
The InChIKey is PDEVWHIUXASGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S3/c1-39(36)25-19-4-2-3-5-20(19)30-24(25)26(33)31-21(27(34)35)8-9-22(32)23-15-17-14-18(37-28(17)38-23)7-6-16-10-12-29-13-11-16/h2-5,14-16,21,29H,1,6-13H2,(H,31,33)(H,34,35).
What are the key properties of 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?
2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid has a molecular weight of 583.76 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid is sourced from PubChem (CID 163859375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).