N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C27H22N4O3S2 — CID 2134823

IUPACN-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCc1c[nH]c2ccccc12)NCc1ccco1
InChIInChI=1S/C27H22N4O3S2/c32-23(29-15-18-6-5-13-34-18)16-35-27-30-24-20-8-2-4-10-22(20)36-25(24)26(33)31(27)12-11-17-14-28-21-9-3-1-7-19(17)21/h1-10,13-14,28H,11-12,15-16H2,(H,29,32)
InChIKeyQGUKIUGSTMZDEH-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.34
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2134823) has the molecular formula C27H22N4O3S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2134823
Molecular FormulaC27H22N4O3S2
Molecular Weight514.63 g/mol
Exact Mass514.11
IUPAC NameN-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCc1c[nH]c2ccccc12)NCc1ccco1
InChIInChI=1S/C27H22N4O3S2/c32-23(29-15-18-6-5-13-34-18)16-35-27-30-24-20-8-2-4-10-22(20)36-25(24)26(33)31(27)12-11-17-14-28-21-9-3-1-7-19(17)21/h1-10,13-14,28H,11-12,15-16H2,(H,29,32)
InChIKeyQGUKIUGSTMZDEH-UHFFFAOYSA-N
XLogP5.34
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2134823) is N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCc1c[nH]c2ccccc12)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QGUKIUGSTMZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S2/c32-23(29-15-18-6-5-13-34-18)16-35-27-30-24-20-8-2-4-10-22(20)36-25(24)26(33)31(27)12-11-17-14-28-21-9-3-1-7-19(17)21/h1-10,13-14,28H,11-12,15-16H2,(H,29,32).
What are the key properties of N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 514.63 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2134823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).