2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide

About 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide

2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide (PubChem CID 139516916) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name	2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
PubChem CID	139516916
Molecular Formula	C18H22N4O4S
Molecular Weight	390.47 g/mol
Exact Mass	390.14
IUPAC Name	2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
SMILES	O=C(CSCC(=O)NCC1CCC1)NCCN1C(=O)c2cccnc2C1=O
InChI	InChI=1S/C18H22N4O4S/c23-14(10-27-11-15(24)21-9-12-3-1-4-12)19-7-8-22-17(25)13-5-2-6-20-16(13)18(22)26/h2,5-6,12H,1,3-4,7-11H2,(H,19,23)(H,21,24)
InChIKey	VRHIPIWJMXTKHH-UHFFFAOYSA-N
XLogP	0.44
TPSA	108.47 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?

The IUPAC name of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide (CID 139516916) is 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide.

What is the SMILES notation for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?

The canonical SMILES for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide is O=C(CSCC(=O)NCC1CCC1)NCCN1C(=O)c2cccnc2C1=O.

What is the InChIKey of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?

The InChIKey is VRHIPIWJMXTKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-14(10-27-11-15(24)21-9-12-3-1-4-12)19-7-8-22-17(25)13-5-2-6-20-16(13)18(22)26/h2,5-6,12H,1,3-4,7-11H2,(H,19,23)(H,21,24).

What are the key properties of 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?

2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide is sourced from PubChem (CID 139516916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).