[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate

C20H18N4O3S — CID 130442798

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H18N4O3S/c25-12-16(13-4-2-1-3-5-13)24-20(26)27-17-8-11-28-19(17)23-15-7-10-22-18-14(15)6-9-21-18/h1-11,16,25H,12H2,(H,24,26)(H2,21,22,23)/t16-/m1/s1
InChIKeyKKPACHZEIPWCMQ-MRXNPFEDSA-N
MW394.46 g/mol
LogP4.19
Rot. Bonds6

About [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate

[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate (PubChem CID 130442798) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
PubChem CID130442798
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H18N4O3S/c25-12-16(13-4-2-1-3-5-13)24-20(26)27-17-8-11-28-19(17)23-15-7-10-22-18-14(15)6-9-21-18/h1-11,16,25H,12H2,(H,24,26)(H2,21,22,23)/t16-/m1/s1
InChIKeyKKPACHZEIPWCMQ-MRXNPFEDSA-N
XLogP4.19
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate (CID 130442798) is [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate.
What is the SMILES notation for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate is O=C(N[C@H](CO)c1ccccc1)Oc1ccsc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
The InChIKey is KKPACHZEIPWCMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-12-16(13-4-2-1-3-5-13)24-20(26)27-17-8-11-28-19(17)23-15-7-10-22-18-14(15)6-9-21-18/h1-11,16,25H,12H2,(H,24,26)(H2,21,22,23)/t16-/m1/s1.
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate has a molecular weight of 394.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate is sourced from PubChem (CID 130442798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).